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

• ChemBase ID: 282042
• Molecular Formular: C12H16F3NO4
• Molecular Mass: 295.2549496
• Monoisotopic Mass: 295.10314266
• SMILES: [C@@]12([C@](C1)(CN(C2)C(=O)OC(C)(C)C)C(=O)O)C(F)(F)F
• Canonical SMILES: O=C(N1C[C@]2([C@@](C1)(C2)C(=O)O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C12H16F3NO4/c1-9(2,3)20-8(19)16-5-10(7(17)18)4-11(10,6-16)12(13,14)15/h4-6H2,1-3H3,(H,17,18)/t10-,11-/m1/s1
• InChIKey: BQIBSJZJPSLICJ-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990700
• PubChem SID: 180667573
• PubChem CID: 50986393

CALCULATED PROPERTIES

• Acid pKa: 4.219502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32963842
• LogD (pH = 7.4): -1.390208
• Log P: 1.6298845
• Molar Refractivity: 61.2154 cm^3
• Polarizability: 23.475224 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.488

Product Information

• Purity: 95%