3-(methylamino)cyclobutane-1-carboxylic acid

• ChemBase ID: 235591
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: CNC1CC(C1)C(=O)O
• Canonical SMILES: CNC1CC(C1)C(=O)O
• InChI: InChI=1S/C6H11NO2/c1-7-5-2-4(3-5)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)
• InChIKey: PUCIFWNOVLZUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 3-(methylamino)cyclobutane-1-carboxylic acid
• Synonyms: 3-(methylamino)cyclobutanecarboxylic acid

Database IDs

• MDL Number: MFCD22056432
• PubChem SID: 164291501
• PubChem CID: 68320362

CALCULATED PROPERTIES

• Acid pKa: 4.3279586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5547328
• LogD (pH = 7.4): -2.5320413
• Log P: -2.5322838
• Molar Refractivity: 32.7455 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.104

Product Information

• Purity: 95%