tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate

• ChemBase ID: 97887
• Molecular Formular: C12H20F3NO3
• Molecular Mass: 283.2873096
• Monoisotopic Mass: 283.13952817
• SMILES: OC(C1CCCN(C1)C(=O)OC(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(N1CCCC(C1)C(C(F)(F)F)O)OC(C)(C)C
• InChI: InChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)16-6-4-5-8(7-16)9(17)12(13,14)15/h8-9,17H,4-7H2,1-3H3
• InChIKey: UOFLGLUGVISRSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 3-(1-hydroxy-2,2,2-trifluoroethyl)piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-(1-hydroxy-2,2,2-trifluoroethyl)piperidine; 3-(1-Hydroxy-2,2,2-trifluoroethyl)piperidine, N-BOC protected

Database IDs

• PubChem SID: 162105045
• PubChem CID: 71300095

CALCULATED PROPERTIES

• Acid pKa: 11.22281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9253942
• LogD (pH = 7.4): 1.9253297
• Log P: 1.925395
• Molar Refractivity: 63.2523 cm^3
• Polarizability: 24.111412 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant