About (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-fluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-fluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (PubChem CID 54444544) has the molecular formula C27H38FNO2Si
and a molecular weight of 455.70 g/mol. Its IUPAC name is (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-fluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-fluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one |
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| PubChem CID | 54444544 |
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| Molecular Formula | C27H38FNO2Si |
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| Molecular Weight | 455.70 g/mol |
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| Exact Mass | 455.27 |
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| IUPAC Name | (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-fluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one |
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| SMILES | C[C@@H](C1=CC=CC=C1)N2CC[C@](C2=O)(CCO[Si](C)(C)C(C)(C)C)CC3=CC=C(C=C3)F |
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| InChI | InChI=1S/C27H38FNO2Si/c1-21(23-10-8-7-9-11-23)29-18-16-27(25(29)30,20-22-12-14-24(28)15-13-22)17-19-31-32(5,6)26(2,3)4/h7-15,21H,16-20H2,1-6H3/t21-,27-/m0/s1 |
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| InChIKey | WQOLFUDSGDDBBS-IDISGSTGSA-N |
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| XLogP | — |
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| TPSA | 29.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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| Complexity | 620 |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 455.70 |
| H-Bond Donors ≤ 5 | 0 |
| 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 (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-fluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-fluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (CID 54444544) is (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-fluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-fluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-fluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is C[C@@H](C1=CC=CC=C1)N2CC[C@](C2=O)(CCO[Si](C)(C)C(C)(C)C)CC3=CC=C(C=C3)F.
What is the InChIKey of (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-fluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The InChIKey is WQOLFUDSGDDBBS-IDISGSTGSA-N. The full InChI is InChI=1S/C27H38FNO2Si/c1-21(23-10-8-7-9-11-23)29-18-16-27(25(29)30,20-22-12-14-24(28)15-13-22)17-19-31-32(5,6)26(2,3)4/h7-15,21H,16-20H2,1-6H3/t21-,27-/m0/s1.
What are the key properties of (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-fluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-fluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one has a molecular weight of 455.70 g/mol, XLogP of not available, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-fluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is sourced from PubChem (CID 54444544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).