About tert-butyl (2R)-4-(4-fluorophenyl)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-2,5-dihydropyrrole-1-carboxylate
tert-butyl (2R)-4-(4-fluorophenyl)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 176760396) has the molecular formula C32H38FNO3Si
and a molecular weight of 531.74 g/mol. Its IUPAC name is tert-butyl (2R)-4-(4-fluorophenyl)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-2,5-dihydropyrrole-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (2R)-4-(4-fluorophenyl)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-2,5-dihydropyrrole-1-carboxylate |
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| PubChem CID | 176760396 |
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| Molecular Formula | C32H38FNO3Si |
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| Molecular Weight | 531.74 g/mol |
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| Exact Mass | 531.26 |
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| IUPAC Name | tert-butyl (2R)-4-(4-fluorophenyl)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-2,5-dihydropyrrole-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CC(c2ccc(F)cc2)=C[C@H]1CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C32H38FNO3Si/c1-31(2,3)37-30(35)34-23-25(24-16-18-26(33)19-17-24)22-27(34)20-21-32(4,5)38(36,28-12-8-6-9-13-28)29-14-10-7-11-15-29/h6-19,22,27,36H,20-21,23H2,1-5H3/t27-/m1/s1 |
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| InChIKey | YLTGBJSCQAKSJW-HHHXNRCGSA-N |
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| XLogP | 6.14 |
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| TPSA | 49.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.74 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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 tert-butyl (2R)-4-(4-fluorophenyl)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(4-fluorophenyl)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-2,5-dihydropyrrole-1-carboxylate (CID 176760396) is tert-butyl (2R)-4-(4-fluorophenyl)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(4-fluorophenyl)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(4-fluorophenyl)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(F)cc2)=C[C@H]1CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-4-(4-fluorophenyl)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is YLTGBJSCQAKSJW-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H38FNO3Si/c1-31(2,3)37-30(35)34-23-25(24-16-18-26(33)19-17-24)22-27(34)20-21-32(4,5)38(36,28-12-8-6-9-13-28)29-14-10-7-11-15-29/h6-19,22,27,36H,20-21,23H2,1-5H3/t27-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(4-fluorophenyl)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2R)-4-(4-fluorophenyl)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 531.74 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(4-fluorophenyl)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 176760396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).