2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic acid

C11H13NO5 — CID 175115762

IUPAC2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic acid
SMILESCCC(=O)C(C(=O)O)c1c(C(=O)O)ccn1C
InChIInChI=1S/C11H13NO5/c1-3-7(13)8(11(16)17)9-6(10(14)15)4-5-12(9)2/h4-5,8H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCHWCGODLCADGEH-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.87
Rot. Bonds5

About 2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic acid

2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic acid (PubChem CID 175115762) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic acid
PubChem CID175115762
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic acid
SMILESCCC(=O)C(C(=O)O)c1c(C(=O)O)ccn1C
InChIInChI=1S/C11H13NO5/c1-3-7(13)8(11(16)17)9-6(10(14)15)4-5-12(9)2/h4-5,8H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCHWCGODLCADGEH-UHFFFAOYSA-N
XLogP0.87
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic 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 2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic acid?
The IUPAC name of 2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic acid (CID 175115762) is 2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic acid is CCC(=O)C(C(=O)O)c1c(C(=O)O)ccn1C.
What is the InChIKey of 2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic acid?
The InChIKey is CHWCGODLCADGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-3-7(13)8(11(16)17)9-6(10(14)15)4-5-12(9)2/h4-5,8H,3H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic acid?
2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 175115762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).