1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid

C18H22N2O4 — CID 2942972

IUPAC1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(N2C(=O)CC(N3CCC(C(=O)O)CC3)C2=O)c(C)c1
InChIInChI=1S/C18H22N2O4/c1-11-3-4-14(12(2)9-11)20-16(21)10-15(17(20)22)19-7-5-13(6-8-19)18(23)24/h3-4,9,13,15H,5-8,10H2,1-2H3,(H,23,24)
InChIKeyGRRCUPXZCWIEJH-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.73
Rot. Bonds3

About 1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid

1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid (PubChem CID 2942972) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
PubChem CID2942972
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(N2C(=O)CC(N3CCC(C(=O)O)CC3)C2=O)c(C)c1
InChIInChI=1S/C18H22N2O4/c1-11-3-4-14(12(2)9-11)20-16(21)10-15(17(20)22)19-7-5-13(6-8-19)18(23)24/h3-4,9,13,15H,5-8,10H2,1-2H3,(H,23,24)
InChIKeyGRRCUPXZCWIEJH-UHFFFAOYSA-N
XLogP1.73
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-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 1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid (CID 2942972) is 1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid is Cc1ccc(N2C(=O)CC(N3CCC(C(=O)O)CC3)C2=O)c(C)c1.
What is the InChIKey of 1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
The InChIKey is GRRCUPXZCWIEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-11-3-4-14(12(2)9-11)20-16(21)10-15(17(20)22)19-7-5-13(6-8-19)18(23)24/h3-4,9,13,15H,5-8,10H2,1-2H3,(H,23,24).
What are the key properties of 1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 2942972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).