tert-butyl 3-oxo-4-(trifluoroacetyl)piperidine-1-carboxylate

• ChemBase ID: 292743
• Molecular Formular: C12H16F3NO4
• Molecular Mass: 295.2549496
• Monoisotopic Mass: 295.10314266
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)C(=O)C1
• Canonical SMILES: O=C1CN(CCC1C(=O)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H16F3NO4/c1-11(2,3)20-10(19)16-5-4-7(8(17)6-16)9(18)12(13,14)15/h7H,4-6H2,1-3H3
• InChIKey: FUHZEIWXMXDMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxo-4-(trifluoroacetyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxo-4-(trifluoroacetyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 647863-25-0
• PubChem SID: 180678274
• PubChem CID: 18456551

CALCULATED PROPERTIES

• Acid pKa: 8.431154
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.321055
• LogD (pH = 7.4): 2.2832298
• Log P: 2.3215594
• Molar Refractivity: 63.0725 cm^3
• Polarizability: 23.790352 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%