tert-butyl 2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate

• ChemBase ID: 796542
• Molecular Formular: C11H18F3NO3
• Molecular Mass: 269.2607296
• Monoisotopic Mass: 269.1238781
• SMILES: N1(C(CCC1)[C@@H](C(F)(F)F)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC1[C@@H](C(F)(F)F)O)OC(C)(C)C
• InChI: InChI=1S/C11H18F3NO3/c1-10(2,3)18-9(17)15-6-4-5-7(15)8(16)11(12,13)14/h7-8,16H,4-6H2,1-3H3/t7?,8-/m0/s1
• InChIKey: VLUSRSVEVZDURI-MQWKRIRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 2-((S)-2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 913979-68-7

CALCULATED PROPERTIES

• Acid pKa: 10.901954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8806387
• LogD (pH = 7.4): 1.8805039
• Log P: 1.8806404
• Molar Refractivity: 58.3123 cm^3
• Polarizability: 22.317894 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%