ethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate

C14H17NO3 — CID 67937108

IUPACethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CCC(=O)C2)c(C)c1
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)11-4-5-13(10(2)8-11)15-7-6-12(16)9-15/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyILQDWOVYSMZICD-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.95
Rot. Bonds3

About ethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate

ethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate (PubChem CID 67937108) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate
PubChem CID67937108
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CCC(=O)C2)c(C)c1
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)11-4-5-13(10(2)8-11)15-7-6-12(16)9-15/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyILQDWOVYSMZICD-UHFFFAOYSA-N
XLogP1.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate 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

ethyl 2,3-dimethoxy-4-(3-oxopyrrolidin-1-yl)benzoate
CID 67937297
(4-ethoxycarbonyl-2-methylphenyl)boronic acid
CID 74889503
ethyl 3-chloro-4-morpholin-4-ylbenzoate
CID 154210360
ethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate
CID 67937271
ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate
CID 82784881
4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
CID 87277045
(5-ethoxycarbonyl-2-methylphenyl)boronic acid
CID 130058683
ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873676
ethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891843
ethyl 1-methyl-2H-quinoline-6-carboxylate
CID 57350988
ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate
CID 82785705
ethyl 4-amino-3-thiomorpholin-4-ylbenzoate
CID 82791433

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of ethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate (CID 67937108) is ethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for ethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for ethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate is CCOC(=O)c1ccc(N2CCC(=O)C2)c(C)c1.
What is the InChIKey of ethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate?
The InChIKey is ILQDWOVYSMZICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-18-14(17)11-4-5-13(10(2)8-11)15-7-6-12(16)9-15/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate?
ethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate has a molecular weight of 247.29 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 67937108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).