(2S)-2-({[dimethyl(propan-2-yl)silyl]oxy}diphenylmethyl)pyrrolidine

• ChemBase ID: 143490
• Molecular Formular: C22H31NOSi
• Molecular Mass: 353.57314
• Monoisotopic Mass: 353.21749115
• SMILES: CC(C)[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1
• Canonical SMILES: CC([Si](OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1)(C)C)C
• InChI: InChI=1S/C22H31NOSi/c1-18(2)25(3,4)24-22(21-16-11-17-23-21,19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-10,12-15,18,21,23H,11,16-17H2,1-4H3/t21-/m0/s1
• InChIKey: ZGFIYGAKFPNQAK-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[dimethyl(propan-2-yl)silyl]oxy}diphenylmethyl)pyrrolidine
• IUPAC Traditional name: (2S)-2-{[(isopropyldimethylsilyl)oxy]diphenylmethyl}pyrrolidine
• Synonyms: (S)-(-)-α,α-Diphenylprolinol tert-butyldimethylsilyl ether; (S)-2-[(tert-Butyldimethylsiloxy)diphenylmethyl]pyrrolidine; (S)-(-)-α,α-Diphenyl-2-pyrrolidinemethanol tert-butyldimethylsilyl ether

Database IDs

• CAS Number: 864466-71-7
• MDL Number: MFCD09954370
• Beilstein Number: 10368174
• PubChem SID: 162237709
• PubChem CID: 71310962

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.083956
• LogD (pH = 7.4): 3.0115774
• Log P: 5.6475
• Molar Refractivity: 102.4206 cm^3
• Polarizability: 42.80649 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥97% (HPLC)
• Optical Purity: enantiomeric excess: ≥98.0%
• Empirical Formula (Hill Notation): C23H33NOSi