Record Information
Version1.0
Creation date2011-09-21 00:13:40 UTC
Update date2015-07-21 06:57:12 UTC
Primary IDFDB022415
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameD-1-Piperideine-2-carboxylic acid
Description1-Piperideine-2-carboxylic acid, also known as delta(1)-piperidine-2-carboxylate or 1,2-didehydropiperidine-2-carboxylate, belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. 1-Piperideine-2-carboxylic acid is a moderately basic compound (based on its pKa).
CAS Number2756-89-0
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility5.18 g/LALOGPS
logP0.65ALOGPS
logP0.97ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)4.09ChemAxon
pKa (Strongest Basic)1.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.66 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.44 m³·mol⁻¹ChemAxon
Polarizability12.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H9NO2
IUPAC name3,4,5,6-tetrahydropyridine-2-carboxylic acid
InChI IdentifierInChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)
InChI KeyGEJXSVNGWOSZPC-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C1=NCCCC1
Average Molecular Weight127.1412
Monoisotopic Molecular Weight127.063328537
Classification
Description Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentTetrahydropyridines
Alternative Parents
Substituents
  • Tetrahydropyridine
  • Ketimine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Imine
  • Organic oxygen compound
  • Organic nitrogen compound
  • 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
Predicted GC-MSD-1-Piperideine-2-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-054o-9000000000-faef06ea65c53c738e07Spectrum
Predicted GC-MSD-1-Piperideine-2-carboxylic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9200000000-e6b57b9a445998c98d4eSpectrum
Predicted GC-MSD-1-Piperideine-2-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-1-Piperideine-2-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-18bc515d926da96e59022017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-7900000000-c3dfec63b6da113b8afd2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100000000-469c9a3eba0aab2bcedf2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-c001ef1bb3af1a3e99e52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-9500000000-da3a51be6597bb1a56512021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-a4a99a49d0d9a62928322021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-3900000000-7acf87e49673fc08eeaa2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9400000000-b9fc4be5234b4880569a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zgl-9000000000-0cfd0825acb043e7a48b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0059-6900000000-de321d632b2b23a4f2cc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-73e218e05fb16ed082542021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-9000000000-9e9e210b523e73dbdd642021-09-23View Spectrum
NMRNot Available
ChemSpider ID1157
ChEMBL IDCHEMBL308149
KEGG Compound IDC04092
Pubchem Compound ID1194
Pubchem Substance IDNot Available
ChEBI ID30912
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01084
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID35015
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
Pathways
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference