[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

C22H22BrClN2O4 — CID 126160485

IUPAC[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H22BrClN2O4/c1-3-14-9-16(23)8-13(2)21(14)25-19(27)12-30-22(29)15-10-20(28)26(11-15)18-6-4-17(24)5-7-18/h4-9,15H,3,10-12H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKeyGBMKTCCKQHAYLB-HNNXBMFYSA-N
MW493.79 g/mol
LogP4.51
Rot. Bonds6

About [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 126160485) has the molecular formula C22H22BrClN2O4 and a molecular weight of 493.79 g/mol. Its IUPAC name is [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID126160485
Molecular FormulaC22H22BrClN2O4
Molecular Weight493.79 g/mol
Exact Mass492.05
IUPAC Name[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H22BrClN2O4/c1-3-14-9-16(23)8-13(2)21(14)25-19(27)12-30-22(29)15-10-20(28)26(11-15)18-6-4-17(24)5-7-18/h4-9,15H,3,10-12H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKeyGBMKTCCKQHAYLB-HNNXBMFYSA-N
XLogP4.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.79
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124631123
[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126158670
[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124585439
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 23908879
[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 23876782
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 23903600
[2-(4-methylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411514
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803318
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7323644
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411401
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871546
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1079943

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 126160485) is [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is CCc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is GBMKTCCKQHAYLB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22BrClN2O4/c1-3-14-9-16(23)8-13(2)21(14)25-19(27)12-30-22(29)15-10-20(28)26(11-15)18-6-4-17(24)5-7-18/h4-9,15H,3,10-12H2,1-2H3,(H,25,27)/t15-/m0/s1.
What are the key properties of [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 493.79 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 126160485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).