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

• ChemBase ID: 262063
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: C1(NC(=O)NC)(C(=O)O)CCCC1
• Canonical SMILES: CNC(=O)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C8H14N2O3/c1-9-7(13)10-8(6(11)12)4-2-3-5-8/h2-5H2,1H3,(H,11,12)(H2,9,10,13)
• InChIKey: CBPACNWSZHPURF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(methylcarbamoyl)amino]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[(methylcarbamoyl)amino]cyclopentane-1-carboxylic acid
• Synonyms: 1-[(methylcarbamoyl)amino]cyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09741262
• PubChem SID: 164317973
• PubChem CID: 16794438

CALCULATED PROPERTIES

• Acid pKa: 3.9601839
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4033948
• LogD (pH = 7.4): -3.0371106
• Log P: 0.14435059
• Molar Refractivity: 45.4736 cm^3
• Polarizability: 17.703897 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.772

Product Information

• Purity: 95%