rel-(1r,3r)-3-{[(tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid

• ChemBase ID: 804061
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: [C@@H]1(C[C@H](C1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1C[C@@H](C1)C(=O)O
• InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-7-4-6(5-7)8(12)13/h6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13)/t6-,7+
• InChIKey: KLCYDBAYYYVNFM-KNVOCYPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1r,3r)-3-{[(tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid
• IUPAC Traditional name: rel-(1r,3r)-3-[(tert-butoxycarbonyl)amino]cyclobutane-1-carboxylic acid
• Synonyms: Cis-3-Tert-butoxycarbonylamino-cyclobutanecarboxylic acid

Database IDs

• CAS Number: 1008773-79-2

CALCULATED PROPERTIES

• Acid pKa: 4.406641
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1259426
• LogD (pH = 7.4): -1.8833578
• Log P: 0.99951625
• Molar Refractivity: 52.8439 cm^3
• Polarizability: 20.932104 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%