ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C21H19N3O4 — CID 113192053

IUPACethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C21H19N3O4/c1-2-28-21(27)15-5-7-17(8-6-15)23-20(26)16-11-19(25)24(13-16)18-9-3-14(12-22)4-10-18/h3-10,16H,2,11,13H2,1H3,(H,23,26)
InChIKeyMQYVCOLPQQEDEK-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.73
Rot. Bonds5

About ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 113192053) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID113192053
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Nameethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C21H19N3O4/c1-2-28-21(27)15-5-7-17(8-6-15)23-20(26)16-11-19(25)24(13-16)18-9-3-14(12-22)4-10-18/h3-10,16H,2,11,13H2,1H3,(H,23,26)
InChIKeyMQYVCOLPQQEDEK-UHFFFAOYSA-N
XLogP2.73
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113190637
ethyl 4-[4-[(3-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113190636
ethyl 4-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113188983
N-(4-cyanophenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3620424
ethyl 4-[[1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 17321875
ethyl 4-[[5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 113186826
methyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189370
methyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113192036
(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453
ethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate
CID 42651426
butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9004965
(3S)-N-(4-cyanophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 28892565

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 113192053) is ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(C#N)cc3)C2)cc1.
What is the InChIKey of ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is MQYVCOLPQQEDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-2-28-21(27)15-5-7-17(8-6-15)23-20(26)16-11-19(25)24(13-16)18-9-3-14(12-22)4-10-18/h3-10,16H,2,11,13H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 377.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 113192053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).