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

C21H20BrN3O5 — CID 124579296

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1
InChIInChI=1S/C21H20BrN3O5/c1-13-9-16(22)7-8-17(13)23-18(26)12-30-21(29)15-10-19(27)25(11-15)24-20(28)14-5-3-2-4-6-14/h2-9,15H,10-12H2,1H3,(H,23,26)(H,24,28)/t15-/m1/s1
InChIKeyCOKXXAHENDWYAE-OAHLLOKOSA-N
MW474.31 g/mol
LogP2.43
Rot. Bonds6

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

[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579296) has the molecular formula C21H20BrN3O5 and a molecular weight of 474.31 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
PubChem CID124579296
Molecular FormulaC21H20BrN3O5
Molecular Weight474.31 g/mol
Exact Mass473.06
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1
InChIInChI=1S/C21H20BrN3O5/c1-13-9-16(22)7-8-17(13)23-18(26)12-30-21(29)15-10-19(27)25(11-15)24-20(28)14-5-3-2-4-6-14/h2-9,15H,10-12H2,1H3,(H,23,26)(H,24,28)/t15-/m1/s1
InChIKeyCOKXXAHENDWYAE-OAHLLOKOSA-N
XLogP2.43
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-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-[(2-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579545
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580423
[2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 9166626
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 23882993
[2-(2-methylanilino)-2-oxoethyl] (3S)-1-[(4-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580701
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 9166701
[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 9169022
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579969
[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580504
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579337
[2-(2-ethylanilino)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 9169237
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] (3S)-1-[(2,2-diphenylacetyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579922

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate (CID 124579296) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate is Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
The InChIKey is COKXXAHENDWYAE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20BrN3O5/c1-13-9-16(22)7-8-17(13)23-18(26)12-30-21(29)15-10-19(27)25(11-15)24-20(28)14-5-3-2-4-6-14/h2-9,15H,10-12H2,1H3,(H,23,26)(H,24,28)/t15-/m1/s1.
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate has a molecular weight of 474.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).