About tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxo-2H-pyrrole-1-carboxylate
tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 140910688) has the molecular formula C40H53NO4Si
and a molecular weight of 639.95 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxo-2H-pyrrole-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxo-2H-pyrrole-1-carboxylate |
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| PubChem CID | 140910688 |
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| Molecular Formula | C40H53NO4Si |
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| Molecular Weight | 639.95 g/mol |
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| Exact Mass | 639.37 |
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| IUPAC Name | tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxo-2H-pyrrole-1-carboxylate |
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| SMILES | CCCCCCCCc1ccc(C2=CC(=O)N(C(=O)OC(C)(C)C)[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1 |
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| InChI | InChI=1S/C40H53NO4Si/c1-8-9-10-11-12-15-20-31-25-27-32(28-26-31)35-29-37(42)41(38(43)45-39(2,3)4)36(35)30-44-46(40(5,6)7,33-21-16-13-17-22-33)34-23-18-14-19-24-34/h13-14,16-19,21-29,36H,8-12,15,20,30H2,1-7H3/t36-/m0/s1 |
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| InChIKey | GZHWIRMHKXANIK-BHVANESWSA-N |
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| XLogP | 8.70 |
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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 | 13 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 639.95 |
| LogP ≤ 5 | 8.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxo-2H-pyrrole-1-carboxylate (CID 140910688) is tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxo-2H-pyrrole-1-carboxylate is CCCCCCCCc1ccc(C2=CC(=O)N(C(=O)OC(C)(C)C)[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is GZHWIRMHKXANIK-BHVANESWSA-N. The full InChI is InChI=1S/C40H53NO4Si/c1-8-9-10-11-12-15-20-31-25-27-32(28-26-31)35-29-37(42)41(38(43)45-39(2,3)4)36(35)30-44-46(40(5,6)7,33-21-16-13-17-22-33)34-23-18-14-19-24-34/h13-14,16-19,21-29,36H,8-12,15,20,30H2,1-7H3/t36-/m0/s1.
What are the key properties of tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 639.95 g/mol, XLogP of 8.70, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 140910688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).