tert-butyl N-[3-(trifluoromethyl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 61525
• Molecular Formular: C10H17F3N2O2
• Molecular Mass: 254.2493896
• Monoisotopic Mass: 254.12421245
• SMILES: C1CNCC1(C(F)(F)F)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CNCC1)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C10H17F3N2O2/c1-8(2,3)17-7(16)15-9(10(11,12)13)4-5-14-6-9/h14H,4-6H2,1-3H3,(H,15,16)
• InChIKey: CBRWRWRFOZZKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(trifluoromethyl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(trifluoromethyl)pyrrolidin-3-yl]carbamate
• Synonyms: tert-Butyl[3-(trifluoromethylpyrrolidine-3-yl)]-carbamate

Database IDs

• CAS Number: 186203-13-4
• MDL Number: MFCD09258801
• PubChem SID: 162027266
• PubChem CID: 19691491

CALCULATED PROPERTIES

• Acid pKa: 10.643816
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8146718
• LogD (pH = 7.4): -0.5934329
• Log P: 1.1283481
• Molar Refractivity: 55.4225 cm^3
• Polarizability: 21.319279 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false