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

C22H23ClN2O5 — CID 3431558

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(N2CC(C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)cc1
InChIInChI=1S/C22H23ClN2O5/c1-3-29-17-9-7-16(8-10-17)25-12-15(11-21(25)27)22(28)30-13-20(26)24-19-6-4-5-18(23)14(19)2/h4-10,15H,3,11-13H2,1-2H3,(H,24,26)
InChIKeyPKQQAODCVDAOEV-UHFFFAOYSA-N
MW430.89 g/mol
LogP3.58
Rot. Bonds7

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

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 3431558) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID3431558
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(N2CC(C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)cc1
InChIInChI=1S/C22H23ClN2O5/c1-3-29-17-9-7-16(8-10-17)25-12-15(11-21(25)27)22(28)30-13-20(26)24-19-6-4-5-18(23)14(19)2/h4-10,15H,3,11-13H2,1-2H3,(H,24,26)
InChIKeyPKQQAODCVDAOEV-UHFFFAOYSA-N
XLogP3.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312460
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7282863
(3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079906
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46794040
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312418
[2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124580031
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312387
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124557870
(3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 124631458
[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579383
[2-(2,6-dichloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803092
[2-(2-ethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170930

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 3431558) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccc(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-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PKQQAODCVDAOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-3-29-17-9-7-16(8-10-17)25-12-15(11-21(25)27)22(28)30-13-20(26)24-19-6-4-5-18(23)14(19)2/h4-10,15H,3,11-13H2,1-2H3,(H,24,26).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 430.89 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3431558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).