About methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]benzoate
methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]benzoate (PubChem CID 12970099) has the molecular formula C32H44F3NO4Si
and a molecular weight of 591.79 g/mol. Its IUPAC name is methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]benzoate |
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| PubChem CID | 12970099 |
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| Molecular Formula | C32H44F3NO4Si |
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| Molecular Weight | 591.79 g/mol |
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| Exact Mass | 591.30 |
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| IUPAC Name | methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]benzoate |
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| SMILES | COC(=O)c1ccc(CCCN2C(=O)CCC2CCC(Cc2cccc(C(F)(F)F)c2)O[Si](C)(C)C(C)(C)C)cc1 |
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| InChI | InChI=1S/C32H44F3NO4Si/c1-31(2,3)41(5,6)40-28(22-24-9-7-11-26(21-24)32(33,34)35)18-16-27-17-19-29(37)36(27)20-8-10-23-12-14-25(15-13-23)30(38)39-4/h7,9,11-15,21,27-28H,8,10,16-20,22H2,1-6H3 |
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| InChIKey | YHRMEZUXAKLFHO-UHFFFAOYSA-N |
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| XLogP | 7.83 |
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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 | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.79 |
| LogP ≤ 5 | 7.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]benzoate?
The IUPAC name of methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]benzoate (CID 12970099) is methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]benzoate is COC(=O)c1ccc(CCCN2C(=O)CCC2CCC(Cc2cccc(C(F)(F)F)c2)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]benzoate?
The InChIKey is YHRMEZUXAKLFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F3NO4Si/c1-31(2,3)41(5,6)40-28(22-24-9-7-11-26(21-24)32(33,34)35)18-16-27-17-19-29(37)36(27)20-8-10-23-12-14-25(15-13-23)30(38)39-4/h7,9,11-15,21,27-28H,8,10,16-20,22H2,1-6H3.
What are the key properties of methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]benzoate?
methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]benzoate has a molecular weight of 591.79 g/mol, XLogP of 7.83, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]benzoate is sourced from PubChem (CID 12970099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).