(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

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 CID: 57369484
• Molecular Formula: C40H39F2NO3Si
• Molecular Weight: 647.84 g/mol
• Exact Mass: 647.27
• 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
• SMILES: 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
• 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
• XLogP: 8.47
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.84
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).