[(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate

C32H37FINO4Si — CID 90993874

About [(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate

[(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate (PubChem CID 90993874) has the molecular formula C32H37FINO4Si and a molecular weight of 673.64 g/mol. Its IUPAC name is [(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate.

Molecular Properties

• Compound Name: [(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
• PubChem CID: 90993874
• Molecular Formula: C32H37FINO4Si
• Molecular Weight: 673.64 g/mol
• Exact Mass: 673.15
• IUPAC Name: [(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
• SMILES: CC(=O)O[C@@H](CCC1C(=O)N(c2ccc(I)cc2)C1c1ccc(O[Si](C)(C)C(C)(C)C)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C32H37FINO4Si/c1-21(36)38-29(22-7-11-24(33)12-8-22)20-19-28-30(35(31(28)37)26-15-13-25(34)14-16-26)23-9-17-27(18-10-23)39-40(5,6)32(2,3)4/h7-18,28-30H,19-20H2,1-6H3/t28?,29-,30?/m0/s1
• InChIKey: LFMYYBMBKFPZEB-GBYJYRDPSA-N
• XLogP: 8.60
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.64
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?

The IUPAC name of [(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate (CID 90993874) is [(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate.

What is the SMILES notation for [(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?

The canonical SMILES for [(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate is CC(=O)O[C@@H](CCC1C(=O)N(c2ccc(I)cc2)C1c1ccc(O[Si](C)(C)C(C)(C)C)cc1)c1ccc(F)cc1.

What is the InChIKey of [(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?

The InChIKey is LFMYYBMBKFPZEB-GBYJYRDPSA-N. The full InChI is InChI=1S/C32H37FINO4Si/c1-21(36)38-29(22-7-11-24(33)12-8-22)20-19-28-30(35(31(28)37)26-15-13-25(34)14-16-26)23-9-17-27(18-10-23)39-40(5,6)32(2,3)4/h7-18,28-30H,19-20H2,1-6H3/t28?,29-,30?/m0/s1.

What are the key properties of [(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?

[(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate has a molecular weight of 673.64 g/mol, XLogP of 8.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate is sourced from PubChem (CID 90993874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).