(3S,4S)-1-benzyl-3,4-bis(diphenylphosphanyl)pyrrolidine

• ChemBase ID: 144234
• Molecular Formular: C35H33NP2
• Molecular Mass: 529.590742
• Monoisotopic Mass: 529.20882332
• SMILES: c1ccc(cc1)CN1C[C@@H]([C@H](C1)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@@H]([C@H](C1)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H33NP2/c1-6-16-29(17-7-1)26-36-27-34(37(30-18-8-2-9-19-30)31-20-10-3-11-21-31)35(28-36)38(32-22-12-4-13-23-32)33-24-14-5-15-25-33/h1-25,34-35H,26-28H2/t34-,35-/m0/s1
• InChIKey: GYKMEKRMASHMIH-PXLJZGITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-benzyl-3,4-bis(diphenylphosphanyl)pyrrolidine
• IUPAC Traditional name: (3S,4S)-1-benzyl-3,4-bis(diphenylphosphanyl)pyrrolidine
• Synonyms: (3S,4S)-1-Benzyl-3,4-bis-diphenylphosphanyl-pyrrolidine; N-Benzyl-(3S,4S)-bis(diphenylphosphino)pyrrolidine; (3S,4S)-3,4-Bis(diphenylphosphino)-1-benzylpyrrolidine

Database IDs

• CAS Number: 156517-64-5
• MDL Number: MFCD01073884
• PubChem SID: 162238450
• PubChem CID: 10907542

CALCULATED PROPERTIES

• Log P: 8.2619
• Molar Refractivity: 161.8907 cm^3
• Polarizability: 64.31558 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4445987
• LogD (pH = 7.4): 4.709246

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥97% (HPLC)
• Optical Purity: ee: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C35H33NP2