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

• ChemBase ID: 799939
• Molecular Formular: C15H21FN2O2
• Molecular Mass: 280.3378432
• Monoisotopic Mass: 280.15870614
• SMILES: N(C(=O)OC(C)(C)C)[C@@H]1CNC[C@H]1c1ccc(cc1)F
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CNC[C@H]1c1ccc(cc1)F
• InChI: InChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-13-9-17-8-12(13)10-4-6-11(16)7-5-10/h4-7,12-13,17H,8-9H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: NGLYODSLROCQTQ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260617-52-4

CALCULATED PROPERTIES

• Acid pKa: 13.763849
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0141178
• LogD (pH = 7.4): -0.33260143
• Log P: 2.2062664
• Molar Refractivity: 74.8106 cm^3
• Polarizability: 29.271347 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee