1-carbamoylcyclopentane-1-carboxylic acid

• ChemBase ID: 71395
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C1(C(=O)N)(C(=O)O)CCCC1
• Canonical SMILES: NC(=O)C1(CCCC1)C(=O)O
• InChI: InChI=1S/C7H11NO3/c8-5(9)7(6(10)11)3-1-2-4-7/h1-4H2,(H2,8,9)(H,10,11)
• InChIKey: LYNLJRWPCQRLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamoylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-carbamoylcyclopentane-1-carboxylic acid
• Synonyms: 1-Carbamoylcyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD22383943
• PubChem SID: 162036985
• PubChem CID: 19373201

CALCULATED PROPERTIES

• Acid pKa: 3.9454854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1755335
• LogD (pH = 7.4): -2.8031464
• Log P: 0.38635212
• Molar Refractivity: 37.2853 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 170 °C; 165-170°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%