About [(2-fluoro-6-methylphenyl)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxopyrrolidin-2-yl]methyl] methanesulfonate
[(2-fluoro-6-methylphenyl)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxopyrrolidin-2-yl]methyl] methanesulfonate (PubChem CID 121482996) has the molecular formula C20H29FN2O6S
and a molecular weight of 444.53 g/mol. Its IUPAC name is [(2-fluoro-6-methylphenyl)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxopyrrolidin-2-yl]methyl] methanesulfonate.
Molecular Properties
| Compound Name | [(2-fluoro-6-methylphenyl)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxopyrrolidin-2-yl]methyl] methanesulfonate |
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| PubChem CID | 121482996 |
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| Molecular Formula | C20H29FN2O6S |
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| Molecular Weight | 444.53 g/mol |
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| Exact Mass | 444.17 |
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| IUPAC Name | [(2-fluoro-6-methylphenyl)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxopyrrolidin-2-yl]methyl] methanesulfonate |
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| SMILES | Cc1cccc(F)c1C(OS(C)(=O)=O)C1CCC(=O)N1CCNC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C20H29FN2O6S/c1-13-7-6-8-14(21)17(13)18(29-30(5,26)27)15-9-10-16(24)23(15)12-11-22-19(25)28-20(2,3)4/h6-8,15,18H,9-12H2,1-5H3,(H,22,25) |
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| InChIKey | HTKKFDVIXSKMGO-UHFFFAOYSA-N |
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| XLogP | 2.67 |
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| TPSA | 102.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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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 | 444.53 |
| LogP ≤ 5 | 2.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2-fluoro-6-methylphenyl)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxopyrrolidin-2-yl]methyl] methanesulfonate?
The IUPAC name of [(2-fluoro-6-methylphenyl)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxopyrrolidin-2-yl]methyl] methanesulfonate (CID 121482996) is [(2-fluoro-6-methylphenyl)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxopyrrolidin-2-yl]methyl] methanesulfonate.
What is the SMILES notation for [(2-fluoro-6-methylphenyl)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxopyrrolidin-2-yl]methyl] methanesulfonate?
The canonical SMILES for [(2-fluoro-6-methylphenyl)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxopyrrolidin-2-yl]methyl] methanesulfonate is Cc1cccc(F)c1C(OS(C)(=O)=O)C1CCC(=O)N1CCNC(=O)OC(C)(C)C.
What is the InChIKey of [(2-fluoro-6-methylphenyl)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxopyrrolidin-2-yl]methyl] methanesulfonate?
The InChIKey is HTKKFDVIXSKMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O6S/c1-13-7-6-8-14(21)17(13)18(29-30(5,26)27)15-9-10-16(24)23(15)12-11-22-19(25)28-20(2,3)4/h6-8,15,18H,9-12H2,1-5H3,(H,22,25).
What are the key properties of [(2-fluoro-6-methylphenyl)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxopyrrolidin-2-yl]methyl] methanesulfonate?
[(2-fluoro-6-methylphenyl)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxopyrrolidin-2-yl]methyl] methanesulfonate has a molecular weight of 444.53 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-fluoro-6-methylphenyl)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxopyrrolidin-2-yl]methyl] methanesulfonate is sourced from PubChem (CID 121482996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).