(1S,2R)-2-{[(benzyloxy)carbonyl]amino}cyclobutane-1-carboxylic acid

• ChemBase ID: 65267
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: [C@H]1(CC[C@@H]1C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H]1C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO4/c15-12(16)10-6-7-11(10)14-13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,17)(H,15,16)/t10-,11+/m0/s1
• InChIKey: ZNRUEEQIUVKKBL-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-{[(benzyloxy)carbonyl]amino}cyclobutane-1-carboxylic acid
• IUPAC Traditional name: (1S,2R)-2-{[(benzyloxy)carbonyl]amino}cyclobutane-1-carboxylic acid
• Synonyms: cis-2-Benzyloxycarbonylaminocyclobutane-carboxylic acid

Database IDs

• CAS Number: 685508-28-5
• MDL Number: MFCD03844615
• PubChem SID: 162031006
• PubChem CID: 24720913

CALCULATED PROPERTIES

• Acid pKa: 4.0529404
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36721164
• LogD (pH = 7.4): -1.3019847
• Log P: 1.8259372
• Molar Refractivity: 63.4969 cm^3
• Polarizability: 24.946846 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%