About (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid (PubChem CID 67931247) has the molecular formula C26H40FNO5Si
and a molecular weight of 493.69 g/mol. Its IUPAC name is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid.
Molecular Properties
| Compound Name | (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid |
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| PubChem CID | 67931247 |
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| Molecular Formula | C26H40FNO5Si |
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| Molecular Weight | 493.69 g/mol |
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| Exact Mass | 493.27 |
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| IUPAC Name | (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid |
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| SMILES | CC(C)C1CC(=O)N(c2ccc(F)cc2)C1C=CC(O)C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C |
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| InChI | InChI=1S/C26H40FNO5Si/c1-17(2)22-16-24(30)28(19-10-8-18(27)9-11-19)23(22)13-12-20(29)14-21(15-25(31)32)33-34(6,7)26(3,4)5/h8-13,17,20-23,29H,14-16H2,1-7H3,(H,31,32)/t20?,21-,22?,23?/m1/s1 |
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| InChIKey | CESVUIABPBQIGE-YQEOXULRSA-N |
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| XLogP | 5.38 |
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| TPSA | 87.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.69 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid?
The IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid (CID 67931247) is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid.
What is the SMILES notation for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid?
The canonical SMILES for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid is CC(C)C1CC(=O)N(c2ccc(F)cc2)C1C=CC(O)C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid?
The InChIKey is CESVUIABPBQIGE-YQEOXULRSA-N. The full InChI is InChI=1S/C26H40FNO5Si/c1-17(2)22-16-24(30)28(19-10-8-18(27)9-11-19)23(22)13-12-20(29)14-21(15-25(31)32)33-34(6,7)26(3,4)5/h8-13,17,20-23,29H,14-16H2,1-7H3,(H,31,32)/t20?,21-,22?,23?/m1/s1.
What are the key properties of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid?
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid has a molecular weight of 493.69 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid is sourced from PubChem (CID 67931247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).