[2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-2-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] acetate

C38H42FNO5Si — CID 69117984

About [2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-2-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] acetate

[2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-2-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] acetate (PubChem CID 69117984) has the molecular formula C38H42FNO5Si and a molecular weight of 639.84 g/mol. Its IUPAC name is [2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-2-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] acetate.

Molecular Properties

• Compound Name: [2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-2-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] acetate
• PubChem CID: 69117984
• Molecular Formula: C38H42FNO5Si
• Molecular Weight: 639.84 g/mol
• Exact Mass: 639.28
• IUPAC Name: [2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-2-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] acetate
• SMILES: CC(=O)Oc1cc(-c2cccc(O)c2)ccc1[C@]1(c2ccccc2)NC(=O)[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(F)cc1
• InChI: InChI=1S/C38H42FNO5Si/c1-25(41)44-35-24-28(27-11-10-14-31(42)23-27)17-20-32(35)38(29-12-8-7-9-13-29)33(36(43)40-38)21-22-34(26-15-18-30(39)19-16-26)45-46(5,6)37(2,3)4/h7-20,23-24,33-34,42H,21-22H2,1-6H3,(H,40,43)/t33-,34-,38-/m0/s1
• InChIKey: UPSQHKPCUJPQQC-IKTYWIPASA-N
• XLogP: 8.66
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.84
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-2-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] acetate?

The IUPAC name of [2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-2-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] acetate (CID 69117984) is [2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-2-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] acetate.

What is the SMILES notation for [2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-2-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] acetate?

The canonical SMILES for [2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-2-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] acetate is CC(=O)Oc1cc(-c2cccc(O)c2)ccc1[C@]1(c2ccccc2)NC(=O)[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(F)cc1.

What is the InChIKey of [2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-2-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] acetate?

The InChIKey is UPSQHKPCUJPQQC-IKTYWIPASA-N. The full InChI is InChI=1S/C38H42FNO5Si/c1-25(41)44-35-24-28(27-11-10-14-31(42)23-27)17-20-32(35)38(29-12-8-7-9-13-29)33(36(43)40-38)21-22-34(26-15-18-30(39)19-16-26)45-46(5,6)37(2,3)4/h7-20,23-24,33-34,42H,21-22H2,1-6H3,(H,40,43)/t33-,34-,38-/m0/s1.

What are the key properties of [2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-2-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] acetate?

[2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-2-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] acetate has a molecular weight of 639.84 g/mol, XLogP of 8.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-2-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] acetate is sourced from PubChem (CID 69117984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).