About 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid
1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid (PubChem CID 88766248) has the molecular formula C18H28N2O8S
and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid.
Molecular Properties
| Compound Name | 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid |
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| PubChem CID | 88766248 |
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| Molecular Formula | C18H28N2O8S |
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| Molecular Weight | 432.50 g/mol |
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| Exact Mass | 432.16 |
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| IUPAC Name | 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid |
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| SMILES | C=C(C(=C)C(=O)OCCO)C(=O)NC(C(C)C)S(=O)(=O)O.C=CN1CCCC1=O |
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| InChI | InChI=1S/C12H19NO7S.C6H9NO/c1-7(2)11(21(17,18)19)13-10(15)8(3)9(4)12(16)20-6-5-14;1-2-7-5-3-4-6(7)8/h7,11,14H,3-6H2,1-2H3,(H,13,15)(H,17,18,19);2H,1,3-5H2 |
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| InChIKey | OOYBQNQLGNFATJ-UHFFFAOYSA-N |
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| XLogP | 0.37 |
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| TPSA | 150.31 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 432.50 |
| LogP ≤ 5 | 0.37 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid?
The IUPAC name of 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid (CID 88766248) is 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid is C=C(C(=C)C(=O)OCCO)C(=O)NC(C(C)C)S(=O)(=O)O.C=CN1CCCC1=O.
What is the InChIKey of 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid?
The InChIKey is OOYBQNQLGNFATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO7S.C6H9NO/c1-7(2)11(21(17,18)19)13-10(15)8(3)9(4)12(16)20-6-5-14;1-2-7-5-3-4-6(7)8/h7,11,14H,3-6H2,1-2H3,(H,13,15)(H,17,18,19);2H,1,3-5H2.
What are the key properties of 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid?
1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid has a molecular weight of 432.50 g/mol, XLogP of 0.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 88766248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).