1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 259169
• Molecular Formular: C12H20N2O3
• Molecular Mass: 240.2988
• Monoisotopic Mass: 240.14739251
• SMILES: C(=O)(N1C(C(=O)O)CCC1)NC1CCCCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)NC1CCCCC1
• InChI: InChI=1S/C12H20N2O3/c15-11(16)10-7-4-8-14(10)12(17)13-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,13,17)(H,15,16)
• InChIKey: MCMRHIIVSHWBEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(cyclohexylcarbamoyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD04212920
• PubChem SID: 164315079
• PubChem CID: 2946062

CALCULATED PROPERTIES

• Acid pKa: 4.129792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18314242
• LogD (pH = 7.4): -1.8777748
• Log P: 1.202202
• Molar Refractivity: 62.2178 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: 175 - 177°C
• Hydrophobicity(logP): 2.168

Product Information

• Purity: 95%