tert-butyl 6-hydroxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptane-2-carboxylate

• ChemBase ID: 282141
• Molecular Formular: C12H18F3NO3
• Molecular Mass: 281.2714296
• Monoisotopic Mass: 281.1238781
• SMILES: N1(C(=O)OC(C)(C)C)CC2(C1)CC(C(F)(F)F)(C2)O
• Canonical SMILES: O=C(N1CC2(C1)CC(C2)(O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C12H18F3NO3/c1-9(2,3)19-8(17)16-6-10(7-16)4-11(18,5-10)12(13,14)15/h18H,4-7H2,1-3H3
• InChIKey: HKDQMAXFXVWMMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-hydroxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptane-2-carboxylate
• IUPAC Traditional name: tert-butyl 6-hydroxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptane-2-carboxylate
• Synonyms: tert-butyl 6-hydroxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptane-2-carboxylate

Database IDs

• MDL Number: MFCD16990794
• PubChem SID: 180667672
• PubChem CID: 50986413

CALCULATED PROPERTIES

• Acid pKa: 11.246086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4234129
• LogD (pH = 7.4): 1.4233519
• Log P: 1.4234138
• Molar Refractivity: 61.1522 cm^3
• Polarizability: 23.427233 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.229

Product Information

• Purity: 95%