About ethane;1-[(2R,4Z)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone;1-[(2R,4E)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone
ethane;1-[(2R,4Z)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone;1-[(2R,4E)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone (PubChem CID 159519921) has the molecular formula C22H42N2O2
and a molecular weight of 366.59 g/mol. Its IUPAC name is ethane;1-[(2R,4Z)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone;1-[(2R,4E)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone.
Molecular Properties
| Compound Name | ethane;1-[(2R,4Z)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone;1-[(2R,4E)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone |
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| PubChem CID | 159519921 |
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| Molecular Formula | C22H42N2O2 |
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| Molecular Weight | 366.59 g/mol |
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| Exact Mass | 366.32 |
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| IUPAC Name | ethane;1-[(2R,4Z)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone;1-[(2R,4E)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone |
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| SMILES | C/C=C1/C[C@@H](C)N(C(C)=O)C1.C/C=C1\C[C@@H](C)N(C(C)=O)C1.CC.CC |
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| InChI | InChI=1S/2C9H15NO.2C2H6/c2*1-4-9-5-7(2)10(6-9)8(3)11;2*1-2/h2*4,7H,5-6H2,1-3H3;2*1-2H3/b9-4+;9-4-;;/t2*7-;;/m11../s1 |
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| InChIKey | MBRFUJBNCIVMQE-LLWRJUPCSA-N |
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| XLogP | 5.20 |
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| TPSA | 40.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 366.59 |
| LogP ≤ 5 | 5.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze ethane;1-[(2R,4Z)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone;1-[(2R,4E)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethane;1-[(2R,4Z)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone;1-[(2R,4E)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of ethane;1-[(2R,4Z)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone;1-[(2R,4E)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone (CID 159519921) is ethane;1-[(2R,4Z)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone;1-[(2R,4E)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for ethane;1-[(2R,4Z)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone;1-[(2R,4E)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for ethane;1-[(2R,4Z)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone;1-[(2R,4E)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone is C/C=C1/C[C@@H](C)N(C(C)=O)C1.C/C=C1\C[C@@H](C)N(C(C)=O)C1.CC.CC.
What is the InChIKey of ethane;1-[(2R,4Z)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone;1-[(2R,4E)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone?
The InChIKey is MBRFUJBNCIVMQE-LLWRJUPCSA-N. The full InChI is InChI=1S/2C9H15NO.2C2H6/c2*1-4-9-5-7(2)10(6-9)8(3)11;2*1-2/h2*4,7H,5-6H2,1-3H3;2*1-2H3/b9-4+;9-4-;;/t2*7-;;/m11../s1.
What are the key properties of ethane;1-[(2R,4Z)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone;1-[(2R,4E)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone?
ethane;1-[(2R,4Z)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone;1-[(2R,4E)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone has a molecular weight of 366.59 g/mol, XLogP of 5.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2R,4Z)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone;1-[(2R,4E)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 159519921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).