4-methyl-1-[3-methyl-2,5-dioxo-4-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid

C11H12N2O13S2 — CID 89150627

About 4-methyl-1-[3-methyl-2,5-dioxo-4-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid

4-methyl-1-[3-methyl-2,5-dioxo-4-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 89150627) has the molecular formula C11H12N2O13S2 and a molecular weight of 444.35 g/mol. Its IUPAC name is 4-methyl-1-[3-methyl-2,5-dioxo-4-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

• Compound Name: 4-methyl-1-[3-methyl-2,5-dioxo-4-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid
• PubChem CID: 89150627
• Molecular Formula: C11H12N2O13S2
• Molecular Weight: 444.35 g/mol
• Exact Mass: 443.98
• IUPAC Name: 4-methyl-1-[3-methyl-2,5-dioxo-4-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid
• SMILES: CC1C(=O)N(OC(=O)ON2C(=O)C(C)C(S(=O)(=O)O)C2=O)C(=O)C1SOOO
• InChI: InChI=1S/C11H12N2O13S2/c1-3-5(27-26-25-19)9(16)12(7(3)14)23-11(18)24-13-8(15)4(2)6(10(13)17)28(20,21)22/h3-6,19H,1-2H3,(H,20,21,22)
• InChIKey: CGCOQKVDYSUCNH-UHFFFAOYSA-N
• XLogP: -1.33
• TPSA: 203.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.35
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-methyl-2,5-dioxo-4-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid?

The IUPAC name of 4-methyl-1-[3-methyl-2,5-dioxo-4-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid (CID 89150627) is 4-methyl-1-[3-methyl-2,5-dioxo-4-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid.

What is the SMILES notation for 4-methyl-1-[3-methyl-2,5-dioxo-4-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid?

The canonical SMILES for 4-methyl-1-[3-methyl-2,5-dioxo-4-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid is CC1C(=O)N(OC(=O)ON2C(=O)C(C)C(S(=O)(=O)O)C2=O)C(=O)C1SOOO.

What is the InChIKey of 4-methyl-1-[3-methyl-2,5-dioxo-4-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid?

The InChIKey is CGCOQKVDYSUCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O13S2/c1-3-5(27-26-25-19)9(16)12(7(3)14)23-11(18)24-13-8(15)4(2)6(10(13)17)28(20,21)22/h3-6,19H,1-2H3,(H,20,21,22).

What are the key properties of 4-methyl-1-[3-methyl-2,5-dioxo-4-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid?

4-methyl-1-[3-methyl-2,5-dioxo-4-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 444.35 g/mol, XLogP of -1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[3-methyl-2,5-dioxo-4-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxycarbonyloxy-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 89150627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).