About methyl 3-[(3R,4R)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylidenebut-3-enoate
methyl 3-[(3R,4R)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylidenebut-3-enoate (PubChem CID 134947950) has the molecular formula C20H25NO6S
and a molecular weight of 407.49 g/mol. Its IUPAC name is methyl 3-[(3R,4R)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylidenebut-3-enoate.
Molecular Properties
| Compound Name | methyl 3-[(3R,4R)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylidenebut-3-enoate |
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| PubChem CID | 134947950 |
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| Molecular Formula | C20H25NO6S |
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| Molecular Weight | 407.49 g/mol |
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| Exact Mass | 407.14 |
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| IUPAC Name | methyl 3-[(3R,4R)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylidenebut-3-enoate |
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| SMILES | C=C(C(=C)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1CC(=O)OC)C(=O)OC |
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| InChI | InChI=1S/C20H25NO6S/c1-13-6-8-17(9-7-13)28(24,25)21-11-16(10-19(22)26-4)18(12-21)14(2)15(3)20(23)27-5/h6-9,16,18H,2-3,10-12H2,1,4-5H3/t16-,18-/m0/s1 |
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| InChIKey | DDTLLGTVQSPLQV-WMZOPIPTSA-N |
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| XLogP | 2.08 |
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| TPSA | 89.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 28 |
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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 | 407.49 |
| LogP ≤ 5 | 2.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[(3R,4R)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylidenebut-3-enoate?
The IUPAC name of methyl 3-[(3R,4R)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylidenebut-3-enoate (CID 134947950) is methyl 3-[(3R,4R)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylidenebut-3-enoate.
What is the SMILES notation for methyl 3-[(3R,4R)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylidenebut-3-enoate?
The canonical SMILES for methyl 3-[(3R,4R)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylidenebut-3-enoate is C=C(C(=C)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1CC(=O)OC)C(=O)OC.
What is the InChIKey of methyl 3-[(3R,4R)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylidenebut-3-enoate?
The InChIKey is DDTLLGTVQSPLQV-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H25NO6S/c1-13-6-8-17(9-7-13)28(24,25)21-11-16(10-19(22)26-4)18(12-21)14(2)15(3)20(23)27-5/h6-9,16,18H,2-3,10-12H2,1,4-5H3/t16-,18-/m0/s1.
What are the key properties of methyl 3-[(3R,4R)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylidenebut-3-enoate?
methyl 3-[(3R,4R)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylidenebut-3-enoate has a molecular weight of 407.49 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R,4R)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylidenebut-3-enoate is sourced from PubChem (CID 134947950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).