1-carbamoylpiperidine-2-carboxylic acid

• ChemBase ID: 286614
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: N1(C(=O)N)C(C(=O)O)CCCC1
• Canonical SMILES: NC(=O)N1CCCCC1C(=O)O
• InChI: InChI=1S/C7H12N2O3/c8-7(12)9-4-2-1-3-5(9)6(10)11/h5H,1-4H2,(H2,8,12)(H,10,11)
• InChIKey: KCJLRFHHXHXALS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamoylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 1-carbamoylpiperidine-2-carboxylic acid
• Synonyms: 1-carbamoylpiperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09045913
• PubChem SID: 180672145
• PubChem CID: 16773557

CALCULATED PROPERTIES

• Acid pKa: 3.912596
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9697332
• LogD (pH = 7.4): -3.5832143
• Log P: -0.376176
• Molar Refractivity: 40.9079 cm^3
• Polarizability: 15.88789 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.621

Product Information

• Purity: 95%