(S)-2,3,4,5-Tetrahydropiperidine-2-carboxylate (CHEM040658)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 00:19:05 UTC
Update Date2016-11-09 01:22:18 UTC
Accession NumberCHEM040658
Identification
Common Name(S)-2,3,4,5-Tetrahydropiperidine-2-carboxylate
ClassSmall Molecule
DescriptionA tetrahydropyridine that is 2,3,4,5-tetrahydropyridine having a carboxy group at the 2-position.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,3,4,5-Tetrahydro-2-pyridinecarboxylic acidChEBI
Delta(1)-Piperidine-6-carboxylic acidChEBI
2,3,4,5-Tetrahydro-2-pyridinecarboxylateGenerator
delta(1)-Piperidine-6-carboxylateGenerator
Δ(1)-piperidine-6-carboxylateGenerator
Δ(1)-piperidine-6-carboxylic acidGenerator
1-Piperideine-6-carboxylic acidGenerator
(S)-2,3,4,5-Tetrahydropiperidine-2-carboxylic acidHMDB
1,6-Didehydropiperidine-2-carboxylateHMDB
2,3,4,5- Tetrahydropyridine-2-carboxylateHMDB
Delta1-Piperideine-6-carboxylateHMDB
Delta6-Piperideine-2-carboxylateHMDB
delta-1-Piperideine-6-carboxylateHMDB
delta-1-Piperidine-6-carboxylic acidMeSH
Chemical FormulaC6H9NO2
Average Molecular Mass127.141 g/mol
Monoisotopic Mass127.063 g/mol
CAS Registry Number3038-89-9
IUPAC Name2,3,4,5-tetrahydropyridine-2-carboxylic acid
Traditional Name2,3,4,5-tetrahydropyridine-2-carboxylic acid
SMILESOC(=O)C1CCCC=N1
InChI IdentifierInChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)
InChI KeyCSDPVAKVEWETFG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Tetrahydropyridine
  • Hydropyridine
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Carbonyl group
  • Organic nitrogen compound
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility8.53 g/LALOGPS
logP0.36ALOGPS
logP-1.8ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)2ChemAxon
pKa (Strongest Basic)6.22ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.66 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32 m³·mol⁻¹ChemAxon
Polarizability12.7 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-2900000000-69a4768f7423b3734587Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-1920000000-ed154476ed2afc3c6fafSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-2900000000-69a4768f7423b3734587Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-1920000000-ed154476ed2afc3c6fafSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-2900000000-69a4768f7423b3734587Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-1920000000-ed154476ed2afc3c6fafSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-2900000000-69a4768f7423b3734587Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-1920000000-ed154476ed2afc3c6fafSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f9x-9000000000-134bff92d6966f2def8dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-001i-9100000000-26047328d0a1182e46edSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-0900000000-3008ef509a77fafa98b6Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-2900000000-359c13aea0b555f15fddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-3900000000-7acf87e49673fc08eeaaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9400000000-6ae0da8e10e93ebebb84Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f8c-9000000000-14013ca57f11c1918167Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-f6e66950933f111873a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-7900000000-c03c466dc61aeb1bfe71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-1a556fe52ebd229273cbSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0062589
FooDB IDFDB028794
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID144715
ChEBI ID49015
PubChem Compound ID165067
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17288446
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=7654748