tert-butyl N-[(3R,4S)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 799957
• Molecular Formular: C15H20F2N2O2
• Molecular Mass: 298.3283064
• Monoisotopic Mass: 298.14928433
• SMILES: N(C(=O)OC(C)(C)C)[C@H]1CNC[C@@H]1c1c(cc(cc1)F)F
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CNC[C@@H]1c1ccc(cc1F)F
• InChI: InChI=1S/C15H20F2N2O2/c1-15(2,3)21-14(20)19-13-8-18-7-11(13)10-5-4-9(16)6-12(10)17/h4-6,11,13,18H,7-8H2,1-3H3,(H,19,20)/t11-,13+/m1/s1
• InChIKey: KYXQJIRLQNFANS-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3R,4S)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3R,4S)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]carbamate
• Synonyms: tert-butyl (3R,4S)-4-(2,4-difluorophenyl)pyrrolidin-3-ylcarbamate

Database IDs

• CAS Number: 1245506-83-5(relative)

CALCULATED PROPERTIES

• Acid pKa: 12.969949
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.85619277
• LogD (pH = 7.4): 0.01047734
• Log P: 2.3489683
• Molar Refractivity: 75.027 cm^3
• Polarizability: 29.003273 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee