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

C21H21ClN2O4 — CID 4803082

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)cc1
InChIInChI=1S/C21H21ClN2O4/c1-13-6-8-16(9-7-13)24-11-15(10-20(24)26)21(27)28-12-19(25)23-18-5-3-4-17(22)14(18)2/h3-9,15H,10-12H2,1-2H3,(H,23,25)
InChIKeyKPYUKOZIOUUKCD-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.49
Rot. Bonds5

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

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 4803082) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID4803082
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)cc1
InChIInChI=1S/C21H21ClN2O4/c1-13-6-8-16(9-7-13)24-11-15(10-20(24)26)21(27)28-12-19(25)23-18-5-3-4-17(22)14(18)2/h3-9,15H,10-12H2,1-2H3,(H,23,25)
InChIKeyKPYUKOZIOUUKCD-UHFFFAOYSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 4803082) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2CC(C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)cc1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KPYUKOZIOUUKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-13-6-8-16(9-7-13)24-11-15(10-20(24)26)21(27)28-12-19(25)23-18-5-3-4-17(22)14(18)2/h3-9,15H,10-12H2,1-2H3,(H,23,25).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 400.86 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 4803082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).