About methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate
methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate (PubChem CID 76501200) has the molecular formula C23H35NO4SSi
and a molecular weight of 449.69 g/mol. Its IUPAC name is methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate.
Molecular Properties
| Compound Name | methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate |
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| PubChem CID | 76501200 |
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| Molecular Formula | C23H35NO4SSi |
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| Molecular Weight | 449.69 g/mol |
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| Exact Mass | 449.21 |
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| IUPAC Name | methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate |
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| SMILES | COC(=O)CN1C(=O)C(C(C)O[Si](C)(C)C(C)(C)C)C1C(C)C(=S)c1ccccc1 |
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| InChI | InChI=1S/C23H35NO4SSi/c1-15(21(29)17-12-10-9-11-13-17)20-19(22(26)24(20)14-18(25)27-6)16(2)28-30(7,8)23(3,4)5/h9-13,15-16,19-20H,14H2,1-8H3 |
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| InChIKey | XLOMBCNLIBXCIL-UHFFFAOYSA-N |
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| XLogP | 4.45 |
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| TPSA | 55.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 449.69 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate?
The IUPAC name of methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate (CID 76501200) is methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate is COC(=O)CN1C(=O)C(C(C)O[Si](C)(C)C(C)(C)C)C1C(C)C(=S)c1ccccc1.
What is the InChIKey of methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate?
The InChIKey is XLOMBCNLIBXCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4SSi/c1-15(21(29)17-12-10-9-11-13-17)20-19(22(26)24(20)14-18(25)27-6)16(2)28-30(7,8)23(3,4)5/h9-13,15-16,19-20H,14H2,1-8H3.
What are the key properties of methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate?
methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate has a molecular weight of 449.69 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate is sourced from PubChem (CID 76501200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).