1-(methylcarbamoyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 270880
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C1(C(=O)NC)(C(=O)O)CCC1
• Canonical SMILES: CNC(=O)C1(CCC1)C(=O)O
• InChI: InChI=1S/C7H11NO3/c1-8-5(9)7(6(10)11)3-2-4-7/h2-4H2,1H3,(H,8,9)(H,10,11)
• InChIKey: FMRUUBKNZCITHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16669520
• PubChem SID: 164326790
• PubChem CID: 50989026

CALCULATED PROPERTIES

• Acid pKa: 3.9453714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3965359
• LogD (pH = 7.4): -3.024101
• Log P: 0.16545953
• Molar Refractivity: 37.581 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -0.094

Product Information

• Purity: 95%