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

C20H18BrClN2O4 — CID 23908879

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H18BrClN2O4/c1-12-8-14(21)2-7-17(12)23-18(25)11-28-20(27)13-9-19(26)24(10-13)16-5-3-15(22)4-6-16/h2-8,13H,9-11H2,1H3,(H,23,25)
InChIKeyZFGZCYUVKGGOLV-UHFFFAOYSA-N
MW465.73 g/mol
LogP3.95
Rot. Bonds5

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

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 23908879) has the molecular formula C20H18BrClN2O4 and a molecular weight of 465.73 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID23908879
Molecular FormulaC20H18BrClN2O4
Molecular Weight465.73 g/mol
Exact Mass464.01
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H18BrClN2O4/c1-12-8-14(21)2-7-17(12)23-18(25)11-28-20(27)13-9-19(26)24(10-13)16-5-3-15(22)4-6-16/h2-8,13H,9-11H2,1H3,(H,23,25)
InChIKeyZFGZCYUVKGGOLV-UHFFFAOYSA-N
XLogP3.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.73
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124577917
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579337
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411401
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579076
[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126160485
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4858273
[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124548795
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124581944
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 23996294
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9067802
[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580328
[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124585439

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 23908879) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cc(Br)ccc1NC(=O)COC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ZFGZCYUVKGGOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN2O4/c1-12-8-14(21)2-7-17(12)23-18(25)11-28-20(27)13-9-19(26)24(10-13)16-5-3-15(22)4-6-16/h2-8,13H,9-11H2,1H3,(H,23,25).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 465.73 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 23908879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).