tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 97890
• Molecular Formular: C11H18F3NO3
• Molecular Mass: 269.2607296
• Monoisotopic Mass: 269.1238781
• SMILES: N1(CCC(C1)C(O)C(F)(F)F)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(C1)C(C(F)(F)F)O)OC(C)(C)C
• InChI: InChI=1S/C11H18F3NO3/c1-10(2,3)18-9(17)15-5-4-7(6-15)8(16)11(12,13)14/h7-8,16H,4-6H2,1-3H3
• InChIKey: PFHVXOKWHVDZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-(1-hydroxy-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-(1-hydroxy-2,2,2-trifluoroethyl)pyrrolidine; 3-(1-Hydroxy-2,2,2-trifluoroethyl)pyrrolidine, N-BOC protected

Database IDs

• MDL Number: MFCD11840397
• PubChem SID: 162084396
• PubChem CID: 49760530

CALCULATED PROPERTIES

• Acid pKa: 11.220593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4808254
• LogD (pH = 7.4): 1.4807607
• Log P: 1.4808263
• Molar Refractivity: 58.6513 cm^3
• Polarizability: 22.317879 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful