4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid

C10H13NO4 — CID 70977734

IUPAC4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C10H13NO4/c1-10(2,9(14)15)5-6-11-7(12)3-4-8(11)13/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKeyOQUJYCIMUCAYEE-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.41
Rot. Bonds4

About 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid

4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid (PubChem CID 70977734) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid
PubChem CID70977734
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C10H13NO4/c1-10(2,9(14)15)5-6-11-7(12)3-4-8(11)13/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKeyOQUJYCIMUCAYEE-UHFFFAOYSA-N
XLogP0.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Maleimidobutyric Acid
CID 3404904
3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylpropanoic acid
CID 115427578
Methyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoate
CID 11629774
Sodium 4-maleimidobutyrate
CID 121347902
4-(3-Methyl-2,5-dioxopyrrol-1-yl)butanoic acid
CID 24873638
4-(2,5-Dioxopyrrol-1-yl)butanoate
CID 22907752
4-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid
CID 53644413
2,2-dimethyl-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoic acid
CID 89434753
3,3-Dimethylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 89622906
2-Methyl-4-[methyl(prop-2-enoyl)amino]butanoic acid
CID 91367290
4-(2,5-Dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate
CID 118602977
4-(2,5-Dioxopyrrol-1-yl)butanoic acid;hydrochloride
CID 121482736

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid (CID 70977734) is 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid is CC(C)(CCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid?
The InChIKey is OQUJYCIMUCAYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-10(2,9(14)15)5-6-11-7(12)3-4-8(11)13/h3-4H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid?
4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 70977734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).