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

• ChemBase ID: 800226
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N(C(=O)OC(C)(C)C)[C@@H]1CNC[C@H]1C=Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CNC[C@H]1C=Cc1ccccc1
• InChI: InChI=1S/C17H24N2O2/c1-17(2,3)21-16(20)19-15-12-18-11-14(15)10-9-13-7-5-4-6-8-13/h4-10,14-15,18H,11-12H2,1-3H3,(H,19,20)/t14-,15-/m1/s1
• InChIKey: LMFAKXHOWNAVEN-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260616-70-3

CALCULATED PROPERTIES

• Acid pKa: 14.70385
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5596284
• LogD (pH = 7.4): -0.14603662
• Log P: 2.6734803
• Molar Refractivity: 84.9128 cm^3
• Polarizability: 33.120277 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee