About [2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 20619113) has the molecular formula C16H18N2O9S
and a molecular weight of 414.39 g/mol. Its IUPAC name is [2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | [2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate |
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| PubChem CID | 20619113 |
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| Molecular Formula | C16H18N2O9S |
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| Molecular Weight | 414.39 g/mol |
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| Exact Mass | 414.07 |
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| IUPAC Name | [2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate |
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| SMILES | O=C(ON1C(=O)CC(SOOO)C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1 |
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| InChI | InChI=1S/C16H18N2O9S/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)25-18-14(21)7-11(15(18)22)28-27-26-24/h5-6,9-11,24H,1-4,7-8H2 |
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| InChIKey | PUHJHERBPLQUAJ-UHFFFAOYSA-N |
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| XLogP | 0.37 |
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| TPSA | 139.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 28 |
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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 | 414.39 |
| LogP ≤ 5 | 0.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of [2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 20619113) is [2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for [2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is O=C(ON1C(=O)CC(SOOO)C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of [2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is PUHJHERBPLQUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O9S/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)25-18-14(21)7-11(15(18)22)28-27-26-24/h5-6,9-11,24H,1-4,7-8H2.
What are the key properties of [2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 414.39 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 20619113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).