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Showing Compound 3-Amino-2-piperidone (FDB021949)

Record Information
Version1.0
Creation date2011-09-21 00:05:41 UTC
Update date2015-07-21 06:56:54 UTC
Primary IDFDB021949
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Amino-2-piperidone
Description3-Amino-2-piperidone, also known as cyclo-ornithine or 3-aminopiperidine-2-one, belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. 3-Amino-2-piperidone exists in all living organisms, ranging from bacteria to humans. 3-Amino-2-piperidone has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-amino-2-piperidone a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 3-Amino-2-piperidone.
CAS Number1892-22-4
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility444 g/LALOGPS
logP-1.3ALOGPS
logP-1.1ChemAxon
logS0.59ALOGPS
pKa (Strongest Acidic)14.55ChemAxon
pKa (Strongest Basic)8.44ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area55.12 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.01 m³·mol⁻¹ChemAxon
Polarizability11.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H10N2O
IUPAC name3-aminopiperidin-2-one
InChI IdentifierInChI=1S/C5H10N2O/c6-4-2-1-3-7-5(4)8/h4H,1-3,6H2,(H,7,8)
InChI KeyYCCMTCQQDULIFE-UHFFFAOYSA-N
Isomeric SMILESNC1CCCNC1=O
Average Molecular Weight114.1457
Monoisotopic Molecular Weight114.079312952
Classification
Description Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • 3-aminopiperidine
  • Delta-lactam
  • Piperidinone
  • Piperidine
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Organoheterocyclic compound
  • Azacycle
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Amino-2-piperidone, 2 TMS, GC-MS Spectrumsplash10-00ou-1910000000-92400ccbe60c08f72840Spectrum
GC-MS3-Amino-2-piperidone, non-derivatized, GC-MS Spectrumsplash10-00ou-1910000000-92400ccbe60c08f72840Spectrum
Predicted GC-MS3-Amino-2-piperidone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-9100000000-4f67e2bb33f23a8162d3Spectrum
Predicted GC-MS3-Amino-2-piperidone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3900000000-b8721f62b29b4da046202015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9700000000-665ba82e0b94c5b287d72015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-440cca1df99eb06f21c72015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3900000000-a8f9a049f9d1147c87ed2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9600000000-4554d3f81d3e188ef0da2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-378339ec915807272f532015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-4eb8c76fed602ca148ae2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-5900000000-cda9a3adcb344e3fdb2b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-9718e3ed51aaf3bc990a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-3231d43c7c06688587422021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0601-9200000000-5b02fb65d9fb82bc034e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-fe451a154df71739dbe22021-09-22View Spectrum
NMRNot Available
ChemSpider ID4371576
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5200225
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00323
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
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference