tert-butyl 2-hydroxy-2-(trifluoromethyl)-7-azaspiro[3.5]nonane-7-carboxylate

• ChemBase ID: 282137
• Molecular Formular: C14H22F3NO3
• Molecular Mass: 309.3245896
• Monoisotopic Mass: 309.15517823
• SMILES: C(=O)(N1CCC2(CC(C(F)(F)F)(C2)O)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(C2)(O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C14H22F3NO3/c1-11(2,3)21-10(19)18-6-4-12(5-7-18)8-13(20,9-12)14(15,16)17/h20H,4-9H2,1-3H3
• InChIKey: SRWMBKLQRIYBBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-hydroxy-2-(trifluoromethyl)-7-azaspiro[3.5]nonane-7-carboxylate
• IUPAC Traditional name: tert-butyl 2-hydroxy-2-(trifluoromethyl)-7-azaspiro[3.5]nonane-7-carboxylate
• Synonyms: tert-butyl 2-hydroxy-2-(trifluoromethyl)-7-azaspiro[3.5]nonane-7-carboxylate

Database IDs

• MDL Number: MFCD16990788
• PubChem SID: 180667668
• PubChem CID: 50986431

CALCULATED PROPERTIES

• Acid pKa: 11.255216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0007353
• LogD (pH = 7.4): 2.0006757
• Log P: 2.0007362
• Molar Refractivity: 70.6622 cm^3
• Polarizability: 27.022707 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.347

Product Information

• Purity: 95%