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

• ChemBase ID: 266143
• Molecular Formular: C12H16F3NO4
• Molecular Mass: 295.2549496
• Monoisotopic Mass: 295.10314266
• SMILES: [C@]12([C@@H](C1)[C@H](N(C(=O)OC(C)(C)C)C2)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)[C@H]1N(C[C@@]2([C@H]1C2)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H16F3NO4/c1-10(2,3)20-9(19)16-5-11(12(13,14)15)4-6(11)7(16)8(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)/t6-,7-,11-/m0/s1
• InChIKey: XTVMFNVLSMXZFO-HFJPGXAFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705915
• PubChem SID: 164322053
• PubChem CID: 47003465

CALCULATED PROPERTIES

• Acid pKa: 3.8644955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11019713
• LogD (pH = 7.4): -1.4814414
• Log P: 1.7501307
• Molar Refractivity: 60.93 cm^3
• Polarizability: 23.475216 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.807

Product Information

• Purity: 95%