2-oxopiperidine-3-carboxylic acid

• ChemBase ID: 50244
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C1(C(=O)NCCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCNC1=O
• InChI: InChI=1S/C6H9NO3/c8-5-4(6(9)10)2-1-3-7-5/h4H,1-3H2,(H,7,8)(H,9,10)
• InChIKey: HQSIETYOWKHBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: 2-oxopiperidine-3-carboxylic acid
• Synonyms: 2-Oxo-3-piperidinecarboxylic acid; 2-Oxopiperidine-3-carboxylic acid

Database IDs

• CAS Number: 41888-21-5
• MDL Number: MFCD08061931
• PubChem SID: 162055007
• PubChem CID: 12388269

CALCULATED PROPERTIES

• Acid pKa: 3.8677275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0371773
• LogD (pH = 7.4): -3.630327
• Log P: -0.40036175
• Molar Refractivity: 33.1506 cm^3
• Polarizability: 12.907137 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%