3-Acetyl-5-isopropyl-2,4-pyrrolidinedione

Details

• Internal ID: 43efd144-db93-415f-aa52-f8c57720ce49
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds > Beta-diketones
• IUPAC Name: 3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione
• SMILES (Canonical): CC(C)C1C(=O)C(C(=O)N1)C(=O)C
• SMILES (Isomeric): CC(C)C1C(=O)C(C(=O)N1)C(=O)C
• InChI: InChI=1S/C9H13NO3/c1-4(2)7-8(12)6(5(3)11)9(13)10-7/h4,6-7H,1-3H3,(H,10,13)
• InChI Key: GBTIOVXDLJPTEH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₃NO₃
• Molecular Weight: 183.20 g/mol
• Exact Mass: 183.08954328 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 0.60

Synonyms

• 3-Acetyl-5-isopropyl-2,4-pyrrolidinedione
• 2,4-Pyrrolidinedione, 3-acetyl-5-isopropyl-
• 3-acetyl-5-isopropylpyrrolidine-2,4-dione
• DTXSID40990951
• 4-Acetyl-5-hydroxy-2-(propan-2-yl)-2,4-dihydro-3H-pyrrol-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.92%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.05%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.96%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	84.94%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.89%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.67%	93.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.29%	90.08%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.20%	89.34%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.57%	96.47%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.22%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3083645
• LOTUS: LTS0043758
• wikiData: Q82980603