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'}

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Related Compounds

methyl 2,3-bis(2,5-dioxopyrrolidin-1-yl)propanoate
CID 155803355
methyl 2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxyacetate
CID 139781494
(3R)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid
CID 168695754
(2R)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid
CID 96905556
dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate
CID 11687355
2-(2,5-dioxopyrrolidin-1-yl)-3-(methylamino)propanoic acid
CID 142287139
3-(2,5-dioxopyrrolidin-1-yl)-3-methylselanylpropanoic acid
CID 88746049
methyl 2-(2-oxoazetidin-1-yl)butanoate
CID 20617418
dimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate
CID 163895362
2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid
CID 55075904
methyl (2R)-2-(2-oxopyrrolidin-1-yl)butanoate
CID 68788045
2-(2,5-dioxopyrrolidin-1-yl)butaneselenoic Se-acid
CID 173433095

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).