1-(cyclopentylcarbamoyl)piperidine-3-carboxylic acid

• ChemBase ID: 285312
• Molecular Formular: C12H20N2O3
• Molecular Mass: 240.2988
• Monoisotopic Mass: 240.14739251
• SMILES: C(=O)(N1CC(C(=O)O)CCC1)NC1CCCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)NC1CCCC1
• InChI: InChI=1S/C12H20N2O3/c15-11(16)9-4-3-7-14(8-9)12(17)13-10-5-1-2-6-10/h9-10H,1-8H2,(H,13,17)(H,15,16)
• InChIKey: GUJQGXPEJFDCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopentylcarbamoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopentylcarbamoyl)piperidine-3-carboxylic acid
• Synonyms: 1-(cyclopentylcarbamoyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD10012142
• PubChem SID: 180670843
• PubChem CID: 43135693

CALCULATED PROPERTIES

• Acid pKa: 4.542048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11126744
• LogD (pH = 7.4): -1.8837645
• Log P: 0.8909143
• Molar Refractivity: 62.4738 cm^3
• Polarizability: 24.292234 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.626

Product Information

• Purity: 95%