tert-butyl 6-hydroxy-6-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

• ChemBase ID: 282133
• Molecular Formular: C12H18F3NO3
• Molecular Mass: 281.2714296
• Monoisotopic Mass: 281.1238781
• SMILES: C1(C2N(C(=O)OC(C)(C)C)CC(C1)C2)(C(F)(F)F)O
• Canonical SMILES: O=C(N1CC2CC1C(C2)(O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C12H18F3NO3/c1-10(2,3)19-9(17)16-6-7-4-8(16)11(18,5-7)12(13,14)15/h7-8,18H,4-6H2,1-3H3
• InChIKey: SSBPDQPKOFKDIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-hydroxy-6-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
• IUPAC Traditional name: tert-butyl 6-hydroxy-6-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
• Synonyms: tert-butyl 6-hydroxy-6-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

Database IDs

• MDL Number: MFCD18791491
• PubChem SID: 180667664
• PubChem CID: 50986415

CALCULATED PROPERTIES

• Acid pKa: 10.747835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6958467
• LogD (pH = 7.4): 1.6956544
• Log P: 1.6958491
• Molar Refractivity: 60.9419 cm^3
• Polarizability: 23.427252 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.405

Product Information

• Purity: 95%