3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid

C9H11NO6 — CID 67414424

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(CC(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C9H11NO6/c1-16-9(15)5(4-8(13)14)10-6(11)2-3-7(10)12/h5H,2-4H2,1H3,(H,13,14)
InChIKeyNCUGKWNZSFGOSQ-UHFFFAOYSA-N
MW229.19 g/mol
LogP-0.85
Rot. Bonds4

About 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid

3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid (PubChem CID 67414424) has the molecular formula C9H11NO6 and a molecular weight of 229.19 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid
PubChem CID67414424
Molecular FormulaC9H11NO6
Molecular Weight229.19 g/mol
Exact Mass229.06
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(CC(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C9H11NO6/c1-16-9(15)5(4-8(13)14)10-6(11)2-3-7(10)12/h5H,2-4H2,1H3,(H,13,14)
InChIKeyNCUGKWNZSFGOSQ-UHFFFAOYSA-N
XLogP-0.85
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid (CID 67414424) is 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid is COC(=O)C(CC(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid?
The InChIKey is NCUGKWNZSFGOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO6/c1-16-9(15)5(4-8(13)14)10-6(11)2-3-7(10)12/h5H,2-4H2,1H3,(H,13,14).
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid?
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid has a molecular weight of 229.19 g/mol, XLogP of -0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 67414424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).