tert-butyl N-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate

• ChemBase ID: 800082
• Molecular Formular: C16H21F3N2O2
• Molecular Mass: 330.3453496
• Monoisotopic Mass: 330.15551258
• SMILES: N(C(=O)OC(C)(C)C)[C@@H]1CNC[C@H]1c1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CNC[C@H]1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-13-9-20-8-12(13)10-5-4-6-11(7-10)16(17,18)19/h4-7,12-13,20H,8-9H2,1-3H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: YJOOGAYDRUKEAZ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
• Synonyms: tert-butyl (3S,4R)-4-(3-(trifluoromethyl)phenyl)pyrrolidin-3-ylcarbamate

Database IDs

• CAS Number: 1260617-55-7

CALCULATED PROPERTIES

• Acid pKa: 12.849519
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.2775077
• LogD (pH = 7.4): 0.42602196
• Log P: 2.941413
• Molar Refractivity: 80.5679 cm^3
• Polarizability: 30.687965 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee