1-amino-3-(benzyloxy)cyclobutane-1-carboxylic acid

• ChemBase ID: 799043
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C1(CC(C1)OCc1ccccc1)(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)CC(C1)OCc1ccccc1
• InChI: InChI=1S/C12H15NO3/c13-12(11(14)15)6-10(7-12)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)
• InChIKey: QIBHSXMRVAAKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 191110-50-6

CALCULATED PROPERTIES

• Acid pKa: 2.1535423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4363209
• LogD (pH = 7.4): -1.4398735
• Log P: -1.4363128
• Molar Refractivity: 58.8015 cm^3
• Polarizability: 23.381752 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%