3-amino-3-cyclobutylpropanoic acid

• ChemBase ID: 811779
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C(=O)(CC(C1CCC1)N)O
• Canonical SMILES: NC(C1CCC1)CC(=O)O
• InChI: InChI=1S/C7H13NO2/c8-6(4-7(9)10)5-2-1-3-5/h5-6H,1-4,8H2,(H,9,10)
• InChIKey: BKTGHCWCUCSXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-cyclobutylpropanoic acid
• IUPAC Traditional name: 3-amino-3-cyclobutylpropanoic acid
• Synonyms: 3-AMINO-3-CYCLOBUTYLPROPANOIC ACID

Database IDs

• CAS Number: 887584-53-4

CALCULATED PROPERTIES

• Acid pKa: 4.1991715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9056005
• LogD (pH = 7.4): -1.8885632
• Log P: -1.8887441
• Molar Refractivity: 36.916 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%