tert-butyl N-[2-oxo-3-(trifluoromethyl)piperidin-3-yl]carbamate

• ChemBase ID: 94872
• Molecular Formular: C11H17F3N2O3
• Molecular Mass: 282.2594896
• Monoisotopic Mass: 282.11912707
• SMILES: N1CCCC(C1=O)(NC(=O)OC(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(NC1(CCCNC1=O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C11H17F3N2O3/c1-9(2,3)19-8(18)16-10(11(12,13)14)5-4-6-15-7(10)17/h4-6H2,1-3H3,(H,15,17)(H,16,18)
• InChIKey: NIUWIGGGPOVCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-oxo-3-(trifluoromethyl)piperidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-oxo-3-(trifluoromethyl)piperidin-3-yl]carbamate
• Synonyms: tert-Butyl 2-oxo-3-(trifluoromethyl)piperidin-3-ylcarbamate 97%

Database IDs

• MDL Number: MFCD07779909
• PubChem SID: 162081526
• PubChem CID: 15817296

CALCULATED PROPERTIES

• Acid pKa: 9.63573
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.410135
• LogD (pH = 7.4): 1.4079314
• Log P: 1.4101632
• Molar Refractivity: 60.2964 cm^3
• Polarizability: 22.971024 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant