About 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide
2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide (PubChem CID 42456455) has the molecular formula C21H27ClN2O5
and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide.
Molecular Properties
| Compound Name | 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide |
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| PubChem CID | 42456455 |
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| Molecular Formula | C21H27ClN2O5 |
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| Molecular Weight | 422.91 g/mol |
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| Exact Mass | 422.16 |
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| IUPAC Name | 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide |
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| SMILES | COCCCN1C(=O)C[C@@](CC(=O)N(C)[C@H]2CCOC2)(c2ccccc2Cl)C1=O |
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| InChI | InChI=1S/C21H27ClN2O5/c1-23(15-8-11-29-14-15)18(25)12-21(16-6-3-4-7-17(16)22)13-19(26)24(20(21)27)9-5-10-28-2/h3-4,6-7,15H,5,8-14H2,1-2H3/t15-,21-/m0/s1 |
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| InChIKey | RHTIOXQIGWZGKP-BTYIYWSLSA-N |
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| XLogP | 2.01 |
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| TPSA | 76.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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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 | 422.91 |
| LogP ≤ 5 | 2.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide?
The IUPAC name of 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide (CID 42456455) is 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide is COCCCN1C(=O)C[C@@](CC(=O)N(C)[C@H]2CCOC2)(c2ccccc2Cl)C1=O.
What is the InChIKey of 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide?
The InChIKey is RHTIOXQIGWZGKP-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H27ClN2O5/c1-23(15-8-11-29-14-15)18(25)12-21(16-6-3-4-7-17(16)22)13-19(26)24(20(21)27)9-5-10-28-2/h3-4,6-7,15H,5,8-14H2,1-2H3/t15-,21-/m0/s1.
What are the key properties of 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide?
2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide has a molecular weight of 422.91 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide is sourced from PubChem (CID 42456455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).