tert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

• ChemBase ID: 282135
• Molecular Formular: C12H18F3NO3
• Molecular Mass: 281.2714296
• Monoisotopic Mass: 281.1238781
• SMILES: N1(C(=O)OC(C)(C)C)C2CC(C(C1)C2)(C(F)(F)F)O
• Canonical SMILES: O=C(N1CC2CC1CC2(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)5-11(7,18)12(13,14)15/h7-8,18H,4-6H2,1-3H3
• InChIKey: SOIZNWAZILNKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
• Synonyms: tert-butyl 5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

Database IDs

• MDL Number: MFCD18791490
• PubChem SID: 180667666
• PubChem CID: 50986417

CALCULATED PROPERTIES

• Acid pKa: 11.028935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3527956
• LogD (pH = 7.4): 1.352695
• Log P: 1.3527969
• Molar Refractivity: 61.1075 cm^3
• Polarizability: 23.427237 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.768

Product Information

• Purity: 95%