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

• ChemBase ID: 262089
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C1(NC(=O)NCC)(C(=O)O)CCCC1
• Canonical SMILES: CCNC(=O)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C9H16N2O3/c1-2-10-8(14)11-9(7(12)13)5-3-4-6-9/h2-6H2,1H3,(H,12,13)(H2,10,11,14)
• InChIKey: IJWRVJJORVPHCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09737726
• PubChem SID: 164317999
• PubChem CID: 16790939

CALCULATED PROPERTIES

• Acid pKa: 4.0402694
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9697032
• LogD (pH = 7.4): -2.634361
• Log P: 0.50115854
• Molar Refractivity: 50.2222 cm^3
• Polarizability: 19.524504 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.301

Product Information

• Purity: 95%