(1R,3S,5R,6R)-2-[(tert-butoxy)carbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

• ChemBase ID: 280863
• Molecular Formular: C12H16F3NO4
• Molecular Mass: 295.2549496
• Monoisotopic Mass: 295.10314266
• SMILES: [C@@H]1([C@@H]2N(C(=O)OC(C)(C)C)[C@@H](C[C@H]12)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)[C@@H]1C[C@H]2[C@@H](N1C(=O)OC(C)(C)C)[C@@H]2C(F)(F)F
• InChI: InChI=1S/C12H16F3NO4/c1-11(2,3)20-10(19)16-6(9(17)18)4-5-7(8(5)16)12(13,14)15/h5-8H,4H2,1-3H3,(H,17,18)/t5-,6+,7-,8-/m1/s1
• InChIKey: AYEFRRLUMIYRFX-ULAWRXDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5R,6R)-2-[(tert-butoxy)carbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
• IUPAC Traditional name: (1R,3S,5R,6R)-2-(tert-butoxycarbonyl)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
• Synonyms: (1R,3S,5R,6R)-2-(tert-butoxycarbonyl)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

Database IDs

• MDL Number: MFCD09971719
• PubChem SID: 180666394
• PubChem CID: 25324654

CALCULATED PROPERTIES

• Acid pKa: 3.8692727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.079019085
• LogD (pH = 7.4): -1.5438374
• Log P: 1.7150595
• Molar Refractivity: 60.7221 cm^3
• Polarizability: 23.475138 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.417

Product Information

• Purity: 95%