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

C43H46FNO4Si — CID 71034071

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

(3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one (PubChem CID 71034071) has the molecular formula C43H46FNO4Si and a molecular weight of 687.93 g/mol. Its IUPAC name is (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one.

Molecular Properties

• Compound Name: (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
• PubChem CID: 71034071
• Molecular Formula: C43H46FNO4Si
• Molecular Weight: 687.93 g/mol
• Exact Mass: 687.32
• IUPAC Name: (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](CC[C@H]1C(=O)N(c2ccccc2)[C@@H]1c1ccc(-c2ccc(O)cc2)cc1OCc1ccccc1)c1ccc(F)cc1
• InChI: InChI=1S/C43H46FNO4Si/c1-43(2,3)50(4,5)49-39(32-16-21-34(44)22-17-32)27-26-38-41(45(42(38)47)35-14-10-7-11-15-35)37-25-20-33(31-18-23-36(46)24-19-31)28-40(37)48-29-30-12-8-6-9-13-30/h6-25,28,38-39,41,46H,26-27,29H2,1-5H3/t38-,39+,41-/m1/s1
• InChIKey: HQCVQUREYUNZGM-DEIMNGLMSA-N
• XLogP: 11.02
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.93
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one?

The IUPAC name of (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one (CID 71034071) is (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one.

What is the SMILES notation for (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one?

The canonical SMILES for (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one is CC(C)(C)[Si](C)(C)O[C@@H](CC[C@H]1C(=O)N(c2ccccc2)[C@@H]1c1ccc(-c2ccc(O)cc2)cc1OCc1ccccc1)c1ccc(F)cc1.

What is the InChIKey of (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one?

The InChIKey is HQCVQUREYUNZGM-DEIMNGLMSA-N. The full InChI is InChI=1S/C43H46FNO4Si/c1-43(2,3)50(4,5)49-39(32-16-21-34(44)22-17-32)27-26-38-41(45(42(38)47)35-14-10-7-11-15-35)37-25-20-33(31-18-23-36(46)24-19-31)28-40(37)48-29-30-12-8-6-9-13-30/h6-25,28,38-39,41,46H,26-27,29H2,1-5H3/t38-,39+,41-/m1/s1.

What are the key properties of (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one?

(3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one has a molecular weight of 687.93 g/mol, XLogP of 11.02, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 71034071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).