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

C40H39F2NO3Si — CID 57369484

IUPAC(3R,4S)-3-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one
SMILESCC(C)(C)[Si](O[C@@H](CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1)(c1ccccc1)c1ccccc1
InChIInChI=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
InChIKeyCRBPHYMIRLKDFY-NVLDWDGTSA-N
MW647.84 g/mol
LogP8.47
Rot. Bonds10

About (3R,4S)-3-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one

(3R,4S)-3-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one (PubChem CID 57369484) has the molecular formula C40H39F2NO3Si and a molecular weight of 647.84 g/mol. Its IUPAC name is (3R,4S)-3-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one
PubChem CID57369484
Molecular FormulaC40H39F2NO3Si
Molecular Weight647.84 g/mol
Exact Mass647.27
IUPAC Name(3R,4S)-3-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one
SMILESCC(C)(C)[Si](O[C@@H](CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1)(c1ccccc1)c1ccccc1
InChIInChI=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
InChIKeyCRBPHYMIRLKDFY-NVLDWDGTSA-N
XLogP8.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-3-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one (CID 57369484) is (3R,4S)-3-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-3-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one is CC(C)(C)[Si](O[C@@H](CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,4S)-3-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one?
The InChIKey is CRBPHYMIRLKDFY-NVLDWDGTSA-N. The full InChI is 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.
What are the key properties of (3R,4S)-3-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one?
(3R,4S)-3-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one has a molecular weight of 647.84 g/mol, XLogP of 8.47, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one is sourced from PubChem (CID 57369484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).