[4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate

C13H13NO4 — CID 6429786

IUPAC[4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(C)CC(=O)NC2=O)cc1
InChIInChI=1S/C13H13NO4/c1-8(15)18-10-5-3-9(4-6-10)13(2)7-11(16)14-12(13)17/h3-6H,7H2,1-2H3,(H,14,16,17)
InChIKeyDGEYRUVEGABFCW-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.92
Rot. Bonds2

About [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate

[4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate (PubChem CID 6429786) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate
PubChem CID6429786
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name[4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(C)CC(=O)NC2=O)cc1
InChIInChI=1S/C13H13NO4/c1-8(15)18-10-5-3-9(4-6-10)13(2)7-11(16)14-12(13)17/h3-6H,7H2,1-2H3,(H,14,16,17)
InChIKeyDGEYRUVEGABFCW-UHFFFAOYSA-N
XLogP0.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate 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

3-[3-(difluoromethoxy)phenyl]-3-methylpyrrolidine-2,5-dione
CID 43332655
[4-[1-(4-methoxyphenyl)cyclobutyl]phenyl] acetate
CID 90310480
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate;tungsten
CID 160932585
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate
CID 22899845
[4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate
CID 23403218
[4-(1-carbonochloridoylcyclohexyl)phenyl] acetate
CID 58611873
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
(4-chlorophenyl) acetate
CID 13410
(4-methylphenyl) acetate;zinc
CID 159589232
[4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate
CID 22899840
[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 1353629
[4-[6-(4-acetyloxyphenyl)-2-chloro-3-methyl-5-oxo-4H-pyrrolo[2,3-d]imidazol-6-yl]phenyl] acetate
CID 11561248

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate?
The IUPAC name of [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate (CID 6429786) is [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate.
What is the SMILES notation for [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate?
The canonical SMILES for [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate is CC(=O)Oc1ccc(C2(C)CC(=O)NC2=O)cc1.
What is the InChIKey of [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate?
The InChIKey is DGEYRUVEGABFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(15)18-10-5-3-9(4-6-10)13(2)7-11(16)14-12(13)17/h3-6H,7H2,1-2H3,(H,14,16,17).
What are the key properties of [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate?
[4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate has a molecular weight of 247.25 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate is sourced from PubChem (CID 6429786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).