3-[2-(benzylcarbamoyl)ethyl]-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 11303
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: C1(C(=O)O)(CNC(=O)CC1)CCC(=O)NCc1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1)CCC1(CCC(=O)NC1)C(=O)O
• InChI: InChI=1S/C16H20N2O4/c19-13(17-10-12-4-2-1-3-5-12)6-8-16(15(21)22)9-7-14(20)18-11-16/h1-5H,6-11H2,(H,17,19)(H,18,20)(H,21,22)
• InChIKey: KFUNZJUZXYJCRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(benzylcarbamoyl)ethyl]-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: 3-[2-(benzylcarbamoyl)ethyl]-6-oxopiperidine-3-carboxylic acid
• Synonyms: 3-(2-Benzylcarbamoyl-ethyl)-6-oxo-piperidine-3-carboxylic acid

Database IDs

• CAS Number: 361372-43-2
• MDL Number: MFCD02647545
• PubChem SID: 160974610
• PubChem CID: 653992

CALCULATED PROPERTIES

• Acid pKa: 4.1633377
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8437349
• LogD (pH = 7.4): -2.5483496
• Log P: 0.5097278
• Molar Refractivity: 79.6447 cm^3
• Polarizability: 30.98642 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false