[2-(2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C21H22N2O4 — CID 4803087

IUPAC[2-(2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1
InChIInChI=1S/C21H22N2O4/c1-14-7-9-17(10-8-14)23-12-16(11-20(23)25)21(26)27-13-19(24)22-18-6-4-3-5-15(18)2/h3-10,16H,11-13H2,1-2H3,(H,22,24)
InChIKeyWQACTWCHLYTHIC-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.84
Rot. Bonds5

About [2-(2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 4803087) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID4803087
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1
InChIInChI=1S/C21H22N2O4/c1-14-7-9-17(10-8-14)23-12-16(11-20(23)25)21(26)27-13-19(24)22-18-6-4-3-5-15(18)2/h3-10,16H,11-13H2,1-2H3,(H,22,24)
InChIKeyWQACTWCHLYTHIC-UHFFFAOYSA-N
XLogP2.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methylphenyl)amino]-2-oxoethyl 3-(2-oxo-2,3-dihydro-1H-imidazol-4-yl)propanoate
CID 753474
1-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 2963140
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3606911
[2-(3-Nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5010689
5-Oxo-1-p-tolyl-pyrrolidine-3-carboxylic acid 3,3-dimethyl-2-oxo-butyl ester
CID 650701
2-[(2-Ethylphenyl)amino]-2-oxoethyl 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 3240934
[2-(2-Fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3648300
[2-(4-Acetylanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4782001
[2-(4-Chloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803318
[2-[3-(Dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5206389
[2-(2-Benzoylhydrazinyl)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16280566
[2-(2-Methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24816548

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 4803087) is [2-(2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2CC(C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WQACTWCHLYTHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14-7-9-17(10-8-14)23-12-16(11-20(23)25)21(26)27-13-19(24)22-18-6-4-3-5-15(18)2/h3-10,16H,11-13H2,1-2H3,(H,22,24).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 4803087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).