About 2-iodopropan-2-yl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate
2-iodopropan-2-yl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 163868349) has the molecular formula C17H27IN2O5
and a molecular weight of 466.32 g/mol. Its IUPAC name is 2-iodopropan-2-yl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate.
Molecular Properties
| Compound Name | 2-iodopropan-2-yl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate |
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| PubChem CID | 163868349 |
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| Molecular Formula | C17H27IN2O5 |
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| Molecular Weight | 466.32 g/mol |
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| Exact Mass | 466.10 |
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| IUPAC Name | 2-iodopropan-2-yl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate |
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| SMILES | COC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)I |
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| InChI | InChI=1S/C17H27IN2O5/c1-11(2)10-13(15(22)24-6)19(5)14(21)12-8-7-9-20(12)16(23)25-17(3,4)18/h7-8,11-13H,9-10H2,1-6H3/t12-,13+/m0/s1 |
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| InChIKey | PIQAQVYTFCPMHG-QWHCGFSZSA-N |
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| XLogP | 2.58 |
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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 | 6 |
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| Heavy Atoms | 25 |
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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 | 466.32 |
| LogP ≤ 5 | 2.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-iodopropan-2-yl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of 2-iodopropan-2-yl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate (CID 163868349) is 2-iodopropan-2-yl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for 2-iodopropan-2-yl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for 2-iodopropan-2-yl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate is COC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)I.
What is the InChIKey of 2-iodopropan-2-yl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is PIQAQVYTFCPMHG-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H27IN2O5/c1-11(2)10-13(15(22)24-6)19(5)14(21)12-8-7-9-20(12)16(23)25-17(3,4)18/h7-8,11-13H,9-10H2,1-6H3/t12-,13+/m0/s1.
What are the key properties of 2-iodopropan-2-yl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate?
2-iodopropan-2-yl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 466.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodopropan-2-yl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 163868349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).