tert-butyl 4-oxo-2-(trifluoromethyl)piperidine-1-carboxylate

• ChemBase ID: 796751
• Molecular Formular: C11H16F3NO3
• Molecular Mass: 267.2448496
• Monoisotopic Mass: 267.10822804
• SMILES: C1(=O)CCN(C(C1)C(F)(F)F)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCN(C(C1)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16F3NO3/c1-10(2,3)18-9(17)15-5-4-7(16)6-8(15)11(12,13)14/h8H,4-6H2,1-3H3
• InChIKey: RSFRBHIRISNXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-oxo-2-(trifluoromethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-oxo-2-(trifluoromethyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-oxo-2-(trifluoroMethyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 1245648-32-1

CALCULATED PROPERTIES

• Acid pKa: 12.522517
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0881412
• LogD (pH = 7.4): 2.0881379
• Log P: 2.0881412
• Molar Refractivity: 57.2842 cm^3
• Polarizability: 21.79515 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%