tert-butyl N-{[5-(trifluoromethyl)pyrrolidin-2-yl]methyl}carbamate

• ChemBase ID: 279555
• Molecular Formular: C11H19F3N2O2
• Molecular Mass: 268.2759696
• Monoisotopic Mass: 268.13986252
• SMILES: C(C1NC(CNC(=O)OC(C)(C)C)CC1)(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCC(N1)C(F)(F)F
• InChI: InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)15-6-7-4-5-8(16-7)11(12,13)14/h7-8,16H,4-6H2,1-3H3,(H,15,17)
• InChIKey: FJEKTFWFHNQDRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[5-(trifluoromethyl)pyrrolidin-2-yl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[5-(trifluoromethyl)pyrrolidin-2-yl]methyl}carbamate
• Synonyms: tert-butyl N-{[5-(trifluoromethyl)pyrrolidin-2-yl]methyl}carbamate

Database IDs

• MDL Number: MFCD20441575
• PubChem SID: 164335465
• PubChem CID: 54595335

CALCULATED PROPERTIES

• Acid pKa: 13.355995
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6316035
• LogD (pH = 7.4): 1.9759079
• Log P: 1.9826629
• Molar Refractivity: 59.8477 cm^3
• Polarizability: 23.11591 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.263

Product Information

• Purity: 95%