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

C21H21BrN2O4 — CID 23882993

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H21BrN2O4/c1-14-9-17(22)7-8-18(14)23-19(25)13-28-21(27)16-10-20(26)24(12-16)11-15-5-3-2-4-6-15/h2-9,16H,10-13H2,1H3,(H,23,25)
InChIKeyIEXVQEMGCDXIMD-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.29
Rot. Bonds6

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

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 23882993) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID23882993
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H21BrN2O4/c1-14-9-17(22)7-8-18(14)23-19(25)13-28-21(27)16-10-20(26)24(12-16)11-15-5-3-2-4-6-15/h2-9,16H,10-13H2,1H3,(H,23,25)
InChIKeyIEXVQEMGCDXIMD-UHFFFAOYSA-N
XLogP3.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 41200771
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404545
[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 23876782
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3507557
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579296
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5191970
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798689
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404466
[2-(2-methoxycarbonylanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 1180424
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5223111
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124577917
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 23908879

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 23882993) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is Cc1cc(Br)ccc1NC(=O)COC(=O)C1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IEXVQEMGCDXIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-14-9-17(22)7-8-18(14)23-19(25)13-28-21(27)16-10-20(26)24(12-16)11-15-5-3-2-4-6-15/h2-9,16H,10-13H2,1H3,(H,23,25).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 445.31 g/mol, XLogP of 3.29, 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-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 23882993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).