About 1-O-benzyl 3-O-methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
1-O-benzyl 3-O-methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 54490297) has the molecular formula C35H45NO6Si
and a molecular weight of 603.83 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate.
Molecular Properties
| Compound Name | 1-O-benzyl 3-O-methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate |
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| PubChem CID | 54490297 |
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| Molecular Formula | C35H45NO6Si |
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| Molecular Weight | 603.83 g/mol |
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| Exact Mass | 603.30 |
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| IUPAC Name | 1-O-benzyl 3-O-methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate |
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| SMILES | COC(=O)C1C(COCc2ccccc2)C(CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)C1c1ccccc1 |
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| InChI | InChI=1S/C35H45NO6Si/c1-35(2,3)43(5,6)42-25-30-29(24-40-22-26-16-10-7-11-17-26)31(33(37)39-4)32(28-20-14-9-15-21-28)36(30)34(38)41-23-27-18-12-8-13-19-27/h7-21,29-32H,22-25H2,1-6H3 |
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| InChIKey | XVFSHRXUWWHESC-UHFFFAOYSA-N |
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| XLogP | 7.39 |
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| TPSA | 74.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.83 |
| LogP ≤ 5 | 7.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 1-O-benzyl 3-O-methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate (CID 54490297) is 1-O-benzyl 3-O-methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate is COC(=O)C1C(COCc2ccccc2)C(CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)C1c1ccccc1.
What is the InChIKey of 1-O-benzyl 3-O-methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is XVFSHRXUWWHESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO6Si/c1-35(2,3)43(5,6)42-25-30-29(24-40-22-26-16-10-7-11-17-26)31(33(37)39-4)32(28-20-14-9-15-21-28)36(30)34(38)41-23-27-18-12-8-13-19-27/h7-21,29-32H,22-25H2,1-6H3.
What are the key properties of 1-O-benzyl 3-O-methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 603.83 g/mol, XLogP of 7.39, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 54490297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).