1-(cyclopropylcarbamoyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 270298
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: C1(C(=O)NC2CC2)(C(=O)O)CCC1
• Canonical SMILES: O=C(C1(CCC1)C(=O)O)NC1CC1
• InChI: InChI=1S/C9H13NO3/c11-7(10-6-2-3-6)9(8(12)13)4-1-5-9/h6H,1-5H2,(H,10,11)(H,12,13)
• InChIKey: DEHYACBCPSCXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylcarbamoyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylcarbamoyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(cyclopropylcarbamoyl)cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16669513
• PubChem SID: 164326208
• PubChem CID: 50990483

CALCULATED PROPERTIES

• Acid pKa: 3.9536734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9229828
• LogD (pH = 7.4): -2.5540118
• Log P: 0.63102406
• Molar Refractivity: 44.7922 cm^3
• Polarizability: 17.65538 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.49

Product Information

• Purity: 95%