ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C22H24N2O4 — CID 2855922

IUPACethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)cc1
InChIInChI=1S/C22H24N2O4/c1-4-28-22(27)16-7-9-18(10-8-16)23-21(26)17-12-20(25)24(13-17)19-11-14(2)5-6-15(19)3/h5-11,17H,4,12-13H2,1-3H3,(H,23,26)
InChIKeyMFJCWIICAPLPMJ-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.47
Rot. Bonds5

About ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 2855922) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID2855922
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Nameethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)cc1
InChIInChI=1S/C22H24N2O4/c1-4-28-22(27)16-7-9-18(10-8-16)23-21(26)17-12-20(25)24(13-17)19-11-14(2)5-6-15(19)3/h5-11,17H,4,12-13H2,1-3H3,(H,23,26)
InChIKeyMFJCWIICAPLPMJ-UHFFFAOYSA-N
XLogP3.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate 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 ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 2855922) is ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)cc1.
What is the InChIKey of ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is MFJCWIICAPLPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-28-22(27)16-7-9-18(10-8-16)23-21(26)17-12-20(25)24(13-17)19-11-14(2)5-6-15(19)3/h5-11,17H,4,12-13H2,1-3H3,(H,23,26).
What are the key properties of ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 380.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 2855922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).