3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid

C16H19NO4 — CID 43437473

IUPAC3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid
SMILESCCC1(CC)CC(=O)N(c2cc(C(=O)O)ccc2C)C1=O
InChIInChI=1S/C16H19NO4/c1-4-16(5-2)9-13(18)17(15(16)21)12-8-11(14(19)20)7-6-10(12)3/h6-8H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyDSOLLCLQKFQSDN-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.76
Rot. Bonds4

About 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid

3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid (PubChem CID 43437473) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid
PubChem CID43437473
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid
SMILESCCC1(CC)CC(=O)N(c2cc(C(=O)O)ccc2C)C1=O
InChIInChI=1S/C16H19NO4/c1-4-16(5-2)9-13(18)17(15(16)21)12-8-11(14(19)20)7-6-10(12)3/h6-8H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyDSOLLCLQKFQSDN-UHFFFAOYSA-N
XLogP2.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic 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

1-(3-amino-4-methylphenyl)-3,3-diethylpyrrolidine-2,5-dione
CID 43437304
3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid
CID 4079543
2-[4-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 43437490
2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
CID 43437618
3-(azepan-1-yl)-4-methylbenzoic acid
CID 79686827
3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 43843952
3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 92523012
4-fluoro-3-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid
CID 60828845
3-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-4-fluorobenzoic acid
CID 62930025
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168696830
4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid
CID 82513246
1-(3-chloro-4-hydroxyphenyl)-3,3-diethylpyrrolidine-2,5-dione
CID 64787339

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid?
The IUPAC name of 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid (CID 43437473) is 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid?
The canonical SMILES for 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid is CCC1(CC)CC(=O)N(c2cc(C(=O)O)ccc2C)C1=O.
What is the InChIKey of 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid?
The InChIKey is DSOLLCLQKFQSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-16(5-2)9-13(18)17(15(16)21)12-8-11(14(19)20)7-6-10(12)3/h6-8H,4-5,9H2,1-3H3,(H,19,20).
What are the key properties of 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid?
3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid is sourced from PubChem (CID 43437473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).