About ethyl (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
ethyl (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate (PubChem CID 67470165) has the molecular formula C24H25N3O8
and a molecular weight of 483.48 g/mol. Its IUPAC name is ethyl (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate.
Molecular Properties
| Compound Name | ethyl (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate |
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| PubChem CID | 67470165 |
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| Molecular Formula | C24H25N3O8 |
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| Molecular Weight | 483.48 g/mol |
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| Exact Mass | 483.16 |
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| IUPAC Name | ethyl (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate |
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| SMILES | CCOC(=O)[C@]1(COC(=O)Cc2ccc([N+](=O)[O-])c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C |
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| InChI | InChI=1S/C24H25N3O8/c1-5-34-23(31)24(18-9-7-6-8-16(18)22(30)26(24)4)14-35-20(28)13-15-10-11-19(27(32)33)17(12-15)21(29)25(2)3/h6-12H,5,13-14H2,1-4H3/t24-/m0/s1 |
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| InChIKey | MGSAJOPTJNIHCU-DEOSSOPVSA-N |
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| XLogP | 1.93 |
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| TPSA | 136.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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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 | 483.48 |
| LogP ≤ 5 | 1.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'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 ethyl (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
The IUPAC name of ethyl (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate (CID 67470165) is ethyl (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate is CCOC(=O)[C@]1(COC(=O)Cc2ccc([N+](=O)[O-])c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C.
What is the InChIKey of ethyl (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
The InChIKey is MGSAJOPTJNIHCU-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25N3O8/c1-5-34-23(31)24(18-9-7-6-8-16(18)22(30)26(24)4)14-35-20(28)13-15-10-11-19(27(32)33)17(12-15)21(29)25(2)3/h6-12H,5,13-14H2,1-4H3/t24-/m0/s1.
What are the key properties of ethyl (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
ethyl (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate has a molecular weight of 483.48 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate is sourced from PubChem (CID 67470165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).