(1s,3s)-3-{[(benzyloxy)carbonyl]amino}cyclobutane-1-carboxylic acid

• ChemBase ID: 272382
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C(=O)(N[C@@H]1C[C@H](C(=O)O)C1)OCc1ccccc1
• Canonical SMILES: O=C(N[C@@H]1C[C@@H](C1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO4/c15-12(16)10-6-11(7-10)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+
• InChIKey: OBTCPLYMKZBZTO-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,3s)-3-{[(benzyloxy)carbonyl]amino}cyclobutane-1-carboxylic acid
• IUPAC Traditional name: (1s,3s)-3-{[(benzyloxy)carbonyl]amino}cyclobutane-1-carboxylic acid
• Synonyms: 3-{[(benzyloxy)carbonyl]amino}cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD06659967
• PubChem SID: 164328292
• PubChem CID: 40468300

CALCULATED PROPERTIES

• Acid pKa: 3.9417331
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.10453256
• LogD (pH = 7.4): -1.5215013
• Log P: 1.6700298
• Molar Refractivity: 63.6509 cm^3
• Polarizability: 24.946846 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.07

Product Information

• Purity: 95%