4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-methyl-4-(2-methyl-3,6-dioxohexan-2-yl)oxybutan-2-yl] butanedioate;1-methoxypyrrolidin-2-one

C25H38N2O11 — CID 142859180

About 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-methyl-4-(2-methyl-3,6-dioxohexan-2-yl)oxybutan-2-yl] butanedioate;1-methoxypyrrolidin-2-one

4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-methyl-4-(2-methyl-3,6-dioxohexan-2-yl)oxybutan-2-yl] butanedioate;1-methoxypyrrolidin-2-one (PubChem CID 142859180) has the molecular formula C25H38N2O11 and a molecular weight of 542.58 g/mol. Its IUPAC name is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-methyl-4-(2-methyl-3,6-dioxohexan-2-yl)oxybutan-2-yl] butanedioate;1-methoxypyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-methyl-4-(2-methyl-3,6-dioxohexan-2-yl)oxybutan-2-yl] butanedioate;1-methoxypyrrolidin-2-one
• PubChem CID: 142859180
• Molecular Formula: C25H38N2O11
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.25
• IUPAC Name: 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-methyl-4-(2-methyl-3,6-dioxohexan-2-yl)oxybutan-2-yl] butanedioate;1-methoxypyrrolidin-2-one
• SMILES: CC(C)(CCOC(C)(C)C(=O)CCC=O)OC(=O)CCC(=O)ON1C(=O)CCC1=O.CON1CCCC1=O
• InChI: InChI=1S/C20H29NO9.C5H9NO2/c1-19(2,11-13-28-20(3,4)14(23)6-5-12-22)29-17(26)9-10-18(27)30-21-15(24)7-8-16(21)25;1-8-6-4-2-3-5(6)7/h12H,5-11,13H2,1-4H3;2-4H2,1H3
• InChIKey: SLAKRQNGHNTENB-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 162.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-methyl-4-(2-methyl-3,6-dioxohexan-2-yl)oxybutan-2-yl] butanedioate;1-methoxypyrrolidin-2-one?

The IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-methyl-4-(2-methyl-3,6-dioxohexan-2-yl)oxybutan-2-yl] butanedioate;1-methoxypyrrolidin-2-one (CID 142859180) is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-methyl-4-(2-methyl-3,6-dioxohexan-2-yl)oxybutan-2-yl] butanedioate;1-methoxypyrrolidin-2-one.

What is the SMILES notation for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-methyl-4-(2-methyl-3,6-dioxohexan-2-yl)oxybutan-2-yl] butanedioate;1-methoxypyrrolidin-2-one?

The canonical SMILES for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-methyl-4-(2-methyl-3,6-dioxohexan-2-yl)oxybutan-2-yl] butanedioate;1-methoxypyrrolidin-2-one is CC(C)(CCOC(C)(C)C(=O)CCC=O)OC(=O)CCC(=O)ON1C(=O)CCC1=O.CON1CCCC1=O.

What is the InChIKey of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-methyl-4-(2-methyl-3,6-dioxohexan-2-yl)oxybutan-2-yl] butanedioate;1-methoxypyrrolidin-2-one?

The InChIKey is SLAKRQNGHNTENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO9.C5H9NO2/c1-19(2,11-13-28-20(3,4)14(23)6-5-12-22)29-17(26)9-10-18(27)30-21-15(24)7-8-16(21)25;1-8-6-4-2-3-5(6)7/h12H,5-11,13H2,1-4H3;2-4H2,1H3.

What are the key properties of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-methyl-4-(2-methyl-3,6-dioxohexan-2-yl)oxybutan-2-yl] butanedioate;1-methoxypyrrolidin-2-one?

4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-methyl-4-(2-methyl-3,6-dioxohexan-2-yl)oxybutan-2-yl] butanedioate;1-methoxypyrrolidin-2-one has a molecular weight of 542.58 g/mol, XLogP of 1.60, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-methyl-4-(2-methyl-3,6-dioxohexan-2-yl)oxybutan-2-yl] butanedioate;1-methoxypyrrolidin-2-one is sourced from PubChem (CID 142859180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).