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

• ChemBase ID: 800236
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N(C(=O)OC(C)(C)C)[C@@H]1CNC[C@H]1CCc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CNC[C@H]1CCc1ccccc1
• InChI: InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19-15-12-18-11-14(15)10-9-13-7-5-4-6-8-13/h4-8,14-15,18H,9-12H2,1-3H3,(H,19,20)/t14-,15-/m1/s1
• InChIKey: INKGCLFQHSMZGK-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260606-06-1

CALCULATED PROPERTIES

• Acid pKa: 14.887921
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.28223267
• LogD (pH = 7.4): 0.07351868
• Log P: 2.9527018
• Molar Refractivity: 83.7962 cm^3
• Polarizability: 33.208412 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee