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

• ChemBase ID: 282043
• Molecular Formular: C12H16F3NO4
• Molecular Mass: 295.2549496
• Monoisotopic Mass: 295.10314266
• SMILES: [C@@]1([C@@H]2[C@H]1CCN2C(=O)OC(C)(C)C)(C(F)(F)F)C(=O)O
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1[C@@]2(C(=O)O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C12H16F3NO4/c1-10(2,3)20-9(19)16-5-4-6-7(16)11(6,8(17)18)12(13,14)15/h6-7H,4-5H2,1-3H3,(H,17,18)/t6-,7+,11+/m1/s1
• InChIKey: QSDQPZGTLPIJSW-BUYFANAVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990701
• PubChem SID: 180667574
• PubChem CID: 50986410

CALCULATED PROPERTIES

• Acid pKa: 4.095029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32792452
• LogD (pH = 7.4): -1.355645
• Log P: 1.7464124
• Molar Refractivity: 61.1591 cm^3
• Polarizability: 23.47538 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.468

Product Information

• Purity: 95%