1-[(benzylcarbamoyl)amino]cyclopentane-1-carboxylic acid

• ChemBase ID: 253217
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: C1(NC(=O)NCc2ccccc2)(C(=O)O)CCCC1
• Canonical SMILES: O=C(NC1(CCCC1)C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C14H18N2O3/c17-12(18)14(8-4-5-9-14)16-13(19)15-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,17,18)(H2,15,16,19)
• InChIKey: OVLJNXBSYLCDQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzylcarbamoyl)amino]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[(benzylcarbamoyl)amino]cyclopentane-1-carboxylic acid
• Synonyms: 1-{[(benzylamino)carbonyl]amino}cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD08729262
• PubChem SID: 164309127
• PubChem CID: 16227700

CALCULATED PROPERTIES

• Acid pKa: 3.9509954
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.31223926
• LogD (pH = 7.4): -1.3176765
• Log P: 1.8688238
• Molar Refractivity: 70.0862 cm^3
• Polarizability: 27.208414 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.456

Product Information

• Purity: 95%