(3R,4S)-3-[(3S)-3-[(tert-butyldiphenylsilyl)oxy]-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one

• ChemBase ID: 168853
• Molecular Formular: C40H39F2NO3Si
• Molecular Mass: 647.8248664
• Monoisotopic Mass: 647.26672709
• SMILES: c1cc(ccc1[C@H](CC[C@H]1C(=O)N([C@@H]1c1ccc(cc1)O)c1ccc(cc1)F)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)F
• Canonical SMILES: Oc1ccc(cc1)[C@@H]1[C@@H](CC[C@@H](c2ccc(cc2)F)O[Si](C(C)(C)C)(c2ccccc2)c2ccccc2)C(=O)N1c1ccc(cc1)F
• InChI: InChI=1S/C40H39F2NO3Si/c1-40(2,3)47(34-10-6-4-7-11-34,35-12-8-5-9-13-35)46-37(28-14-18-30(41)19-15-28)27-26-36-38(29-16-24-33(44)25-17-29)43(39(36)45)32-22-20-31(42)21-23-32/h4-25,36-38,44H,26-27H2,1-3H3/t36-,37+,38-/m1/s1
• InChIKey: CRBPHYMIRLKDFY-NVLDWDGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3-[(3S)-3-[(tert-butyldiphenylsilyl)oxy]-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one
• IUPAC Traditional name: (3R,4S)-3-[(3S)-3-[(tert-butyldiphenylsilyl)oxy]-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one
• Synonyms: (3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-tert-butyldiphenylsilyloxy-3-(4-fluorophenyl)propyl]-4-(4-hydroxyphenyl)-2-azetidinone; Ezetimibe Hydroxy tert-Butyldiphenylsilyl Ether

Database IDs

• CAS Number: 1217748-67-8
• PubChem SID: 162262985
• PubChem CID: 57369484

CALCULATED PROPERTIES

• Acid pKa: 9.484303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 10.6455555
• LogD (pH = 7.4): 10.642047
• Log P: 10.6456
• Molar Refractivity: 178.0982 cm^3
• Polarizability: 71.10355 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Foam

DETAILS

Toronto Research Chemicals - E975060

Ezetimibe Hydroxy tert-butyldiphenylsilyl ether is a substituted Ezetimibe (E975000).