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 |
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| PubChem CID | 90993874 |
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| Molecular Formula | C32H37FINO4Si |
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| Molecular Weight | 673.64 g/mol |
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| Exact Mass | 673.15 |
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| IUPAC Name | [(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate |
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| 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 |
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| 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 |
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| InChIKey | LFMYYBMBKFPZEB-GBYJYRDPSA-N |
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| XLogP | 8.60 |
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| TPSA | 55.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).