About methyl 5-bromo-1-[2-[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxoethyl]-2-(oxan-4-yl)imidazole-4-carboxylate
methyl 5-bromo-1-[2-[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxoethyl]-2-(oxan-4-yl)imidazole-4-carboxylate (PubChem CID 152939350) has the molecular formula C22H32BrN3O6
and a molecular weight of 514.42 g/mol. Its IUPAC name is methyl 5-bromo-1-[2-[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxoethyl]-2-(oxan-4-yl)imidazole-4-carboxylate.
Molecular Properties
| Compound Name | methyl 5-bromo-1-[2-[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxoethyl]-2-(oxan-4-yl)imidazole-4-carboxylate |
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| PubChem CID | 152939350 |
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| Molecular Formula | C22H32BrN3O6 |
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| Molecular Weight | 514.42 g/mol |
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| Exact Mass | 513.15 |
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| IUPAC Name | methyl 5-bromo-1-[2-[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxoethyl]-2-(oxan-4-yl)imidazole-4-carboxylate |
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| SMILES | COC(=O)c1nc(C2CCOCC2)n(CC(=O)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C)c1Br |
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| InChI | InChI=1S/C22H32BrN3O6/c1-13-10-25(21(29)32-22(2,3)4)11-15(13)16(27)12-26-18(23)17(20(28)30-5)24-19(26)14-6-8-31-9-7-14/h13-15H,6-12H2,1-5H3/t13-,15-/m1/s1 |
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| InChIKey | UMMPWJPVOYTOBY-UKRRQHHQSA-N |
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| XLogP | 3.40 |
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| TPSA | 99.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.42 |
| LogP ≤ 5 | 3.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze methyl 5-bromo-1-[2-[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxoethyl]-2-(oxan-4-yl)imidazole-4-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 5-bromo-1-[2-[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxoethyl]-2-(oxan-4-yl)imidazole-4-carboxylate?
The IUPAC name of methyl 5-bromo-1-[2-[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxoethyl]-2-(oxan-4-yl)imidazole-4-carboxylate (CID 152939350) is methyl 5-bromo-1-[2-[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxoethyl]-2-(oxan-4-yl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-[2-[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxoethyl]-2-(oxan-4-yl)imidazole-4-carboxylate?
The canonical SMILES for methyl 5-bromo-1-[2-[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxoethyl]-2-(oxan-4-yl)imidazole-4-carboxylate is COC(=O)c1nc(C2CCOCC2)n(CC(=O)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C)c1Br.
What is the InChIKey of methyl 5-bromo-1-[2-[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxoethyl]-2-(oxan-4-yl)imidazole-4-carboxylate?
The InChIKey is UMMPWJPVOYTOBY-UKRRQHHQSA-N. The full InChI is InChI=1S/C22H32BrN3O6/c1-13-10-25(21(29)32-22(2,3)4)11-15(13)16(27)12-26-18(23)17(20(28)30-5)24-19(26)14-6-8-31-9-7-14/h13-15H,6-12H2,1-5H3/t13-,15-/m1/s1.
What are the key properties of methyl 5-bromo-1-[2-[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxoethyl]-2-(oxan-4-yl)imidazole-4-carboxylate?
methyl 5-bromo-1-[2-[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxoethyl]-2-(oxan-4-yl)imidazole-4-carboxylate has a molecular weight of 514.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-[2-[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxoethyl]-2-(oxan-4-yl)imidazole-4-carboxylate is sourced from PubChem (CID 152939350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).