About [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone
[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone (PubChem CID 147918493) has the molecular formula C21H32N2O4Si
and a molecular weight of 404.58 g/mol. Its IUPAC name is [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone.
Molecular Properties
| Compound Name | [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone |
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| PubChem CID | 147918493 |
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| Molecular Formula | C21H32N2O4Si |
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| Molecular Weight | 404.58 g/mol |
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| Exact Mass | 404.21 |
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| IUPAC Name | [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone |
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| SMILES | C=C1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)c2cc(C)c(C)cc2[N+](=O)[O-])C1 |
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| InChI | InChI=1S/C21H32N2O4Si/c1-14-9-17(13-27-28(7,8)21(4,5)6)22(12-14)20(24)18-10-15(2)16(3)11-19(18)23(25)26/h10-11,17H,1,9,12-13H2,2-8H3/t17-/m0/s1 |
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| InChIKey | IHNSQUZLERXLNB-KRWDZBQOSA-N |
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| XLogP | 5.00 |
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| TPSA | 72.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 404.58 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
The IUPAC name of [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone (CID 147918493) is [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone.
What is the SMILES notation for [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
The canonical SMILES for [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone is C=C1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)c2cc(C)c(C)cc2[N+](=O)[O-])C1.
What is the InChIKey of [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
The InChIKey is IHNSQUZLERXLNB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H32N2O4Si/c1-14-9-17(13-27-28(7,8)21(4,5)6)22(12-14)20(24)18-10-15(2)16(3)11-19(18)23(25)26/h10-11,17H,1,9,12-13H2,2-8H3/t17-/m0/s1.
What are the key properties of [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone has a molecular weight of 404.58 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone is sourced from PubChem (CID 147918493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).