tert-butyl 3-(trifluoroacetyl)pyrrolidine-1-carboxylate

• ChemBase ID: 97876
• Molecular Formular: C11H16F3NO3
• Molecular Mass: 267.2448496
• Monoisotopic Mass: 267.10822804
• SMILES: FC(C(=O)C1CN(CC1)C(=O)OC(C)(C)C)(F)F
• Canonical SMILES: O=C(N1CCC(C1)C(=O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C11H16F3NO3/c1-10(2,3)18-9(17)15-5-4-7(6-15)8(16)11(12,13)14/h7H,4-6H2,1-3H3
• InChIKey: FWBZVIGRJWLLKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(trifluoroacetyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(trifluoroacetyl)pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-(trifluoroacetyl)pyrrolidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-(trifluoroacetyl)pyrrolidine; 3-(Trifluoroacetyl)pyrrolidine, N-BOC protected

Database IDs

• PubChem SID: 162105118
• PubChem CID: 49760528

CALCULATED PROPERTIES

• Acid pKa: 12.773674
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.336718
• LogD (pH = 7.4): 2.3367164
• Log P: 2.336718
• Molar Refractivity: 57.8767 cm^3
• Polarizability: 21.796614 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful