2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid

C12H13N3O5 — CID 79330927

IUPAC2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
SMILESCN1C(=O)CC(NC(=O)c2cccn2CC(=O)O)C1=O
InChIInChI=1S/C12H13N3O5/c1-14-9(16)5-7(12(14)20)13-11(19)8-3-2-4-15(8)6-10(17)18/h2-4,7H,5-6H2,1H3,(H,13,19)(H,17,18)
InChIKeyDOMAJSCXWCAYNQ-UHFFFAOYSA-N
MW279.25 g/mol
LogP-0.94
Rot. Bonds4

About 2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid

2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid (PubChem CID 79330927) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
PubChem CID79330927
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
SMILESCN1C(=O)CC(NC(=O)c2cccn2CC(=O)O)C1=O
InChIInChI=1S/C12H13N3O5/c1-14-9(16)5-7(12(14)20)13-11(19)8-3-2-4-15(8)6-10(17)18/h2-4,7H,5-6H2,1H3,(H,13,19)(H,17,18)
InChIKeyDOMAJSCXWCAYNQ-UHFFFAOYSA-N
XLogP-0.94
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-[(2,6-dioxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79331238
2-[2-[(1-methylpiperidin-4-yl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79324781
2-[2-[(2-oxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79331753
2-[2-[(5-oxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
CID 114156976
1-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79321740
2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79331133
N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-4-oxo-1H-pyridine-3-carboxamide
CID 114039160
3-fluoro-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyridine-2-carboxamide
CID 154865863
N'-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 948119
2-[2-[(1-ethylpiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79331220
2-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid
CID 79322092
N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
CID 104615124

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid (CID 79330927) is 2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid is CN1C(=O)CC(NC(=O)c2cccn2CC(=O)O)C1=O.
What is the InChIKey of 2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid?
The InChIKey is DOMAJSCXWCAYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-14-9(16)5-7(12(14)20)13-11(19)8-3-2-4-15(8)6-10(17)18/h2-4,7H,5-6H2,1H3,(H,13,19)(H,17,18).
What are the key properties of 2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid?
2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid has a molecular weight of 279.25 g/mol, XLogP of -0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 79330927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).