Record Information
Version1.0
Creation date2011-09-21 01:39:32 UTC
Update date2018-05-29 01:54:30 UTC
Primary IDFDB028421
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Piperidinone
Description2-Piperidinone is a derivative of piperidine which is an organic compound. Piperidine is a colorless fuming liquid with an odor described as ammoniacal, pepper-like, the name comes from the genus name Piper, which is the Latin word for pepper. Piperidine is a widely used building block and chemical reagent in the synthesis of organic compounds, including pharmaceuticals.The piperidine structural motif is present in numerous natural alkaloids. These include piperine, which gives black pepper the hot taste. This gave the compound its name. [HMDB]
CAS Number675-20-7
Structure
Thumb
Synonyms
SynonymSource
2-oxo-PiperidineChEBI
2-OxopiperidineChEBI
5-PentanolactamChEBI
alpha-PiperidoneChEBI
delta-ValerolactamChEBI
PiperidinoneChEBI
PiperidonChEBI
PiperidoneChEBI
Piperidone-2ChEBI
a-PiperidoneGenerator
Α-piperidoneGenerator
Δ-valerolactamGenerator
2-PiperidoneHMDB
5-amino-Lactam-pentanoateHMDB
5-amino-Lactam-pentanoic acidHMDB
ValerolactimHMDB
Piperidin-2-oneMeSH, HMDB
2-PiperidinoneMeSH
2-piperidinonehmdb
5-amino-lactam-Pentanoatehmdb
5-amino-lactam-Pentanoic acidhmdb
a-piperidonehmdb
alpha-piperidonehmdb
delta-valerolactamhmdb
Piperidon (german)hmdb
α-piperidoneGenerator
δ-valerolactamGenerator
Predicted Properties
PropertyValueSource
Water Solubility329 g/LALOGPS
logP-0.4ALOGPS
logP-0.14ChemAxon
logS0.52ALOGPS
pKa (Strongest Acidic)14.89ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.86 m³·mol⁻¹ChemAxon
Polarizability10.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H9NO
IUPAC namepiperidin-2-one
InChI IdentifierInChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)
InChI KeyXUWHAWMETYGRKB-UHFFFAOYSA-N
Isomeric SMILESO=C1CCCCN1
Average Molecular Weight99.1311
Monoisotopic Molecular Weight99.068413915
Classification
Description Belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPiperidinones
Direct ParentPiperidinones
Alternative Parents
Substituents
  • Delta-lactam
  • Piperidinone
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Piperidinone, non-derivatized, GC-MS Spectrumsplash10-0005-9000000000-1cbce19144683ef641e7Spectrum
GC-MS2-Piperidinone, non-derivatized, GC-MS Spectrumsplash10-0udi-0900000000-685a07025543d28ecbacSpectrum
GC-MS2-Piperidinone, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-a80b6b7cda436e704e7bSpectrum
GC-MS2-Piperidinone, non-derivatized, GC-MS Spectrumsplash10-001l-9000000000-f37b3b1c1afb5c38f34eSpectrum
GC-MS2-Piperidinone, non-derivatized, GC-MS Spectrumsplash10-0ab9-1900000000-b82aaf6a400c4aeb324aSpectrum
GC-MS2-Piperidinone, non-derivatized, GC-MS Spectrumsplash10-0005-9000000000-1cbce19144683ef641e7Spectrum
GC-MS2-Piperidinone, non-derivatized, GC-MS Spectrumsplash10-0udi-0900000000-685a07025543d28ecbacSpectrum
GC-MS2-Piperidinone, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-a80b6b7cda436e704e7bSpectrum
GC-MS2-Piperidinone, non-derivatized, GC-MS Spectrumsplash10-001l-9000000000-f37b3b1c1afb5c38f34eSpectrum
GC-MS2-Piperidinone, non-derivatized, GC-MS Spectrumsplash10-0ab9-1900000000-b82aaf6a400c4aeb324aSpectrum
Predicted GC-MS2-Piperidinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05i4-9000000000-310ae81b8eba14881030Spectrum
Predicted GC-MS2-Piperidinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Piperidinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3900000000-fdf8e8b56fffa826f8062016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9700000000-532e46fb5d76aac2caa42016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-7a15c8213ddfea3ef0b82016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-35fa6fd629b4d92ba9452016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-75c5e190e25cb34f3e412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-3b18b4737fff701413e62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-3dbeef8e1e77db0155a32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-141763de51ff20917bc32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-21a1721d77cef48422a12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-441451973aab8ff959f82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-9600000000-f69588bfd70d3368e9fb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-51254c206fff59d0b1942021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 500 MHz, H2O, experimental)Spectrum
ChemSpider ID12144
ChEMBL IDCHEMBL12193
KEGG Compound IDNot Available
Pubchem Compound ID12665
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11749
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference