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

C21H21BrN2O5 — CID 55418055

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(N2CC(C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)c1
InChIInChI=1S/C21H21BrN2O5/c1-13-8-15(6-7-18(13)22)23-19(25)12-29-21(27)14-9-20(26)24(11-14)16-4-3-5-17(10-16)28-2/h3-8,10,14H,9,11-12H2,1-2H3,(H,23,25)
InChIKeySDGADLUHOWRPOI-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.30
Rot. Bonds6

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

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 55418055) has the molecular formula C21H21BrN2O5 and a molecular weight of 461.31 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID55418055
Molecular FormulaC21H21BrN2O5
Molecular Weight461.31 g/mol
Exact Mass460.06
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(N2CC(C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)c1
InChIInChI=1S/C21H21BrN2O5/c1-13-8-15(6-7-18(13)22)23-19(25)12-29-21(27)14-9-20(26)24(11-14)16-4-3-5-17(10-16)28-2/h3-8,10,14H,9,11-12H2,1-2H3,(H,23,25)
InChIKeySDGADLUHOWRPOI-UHFFFAOYSA-N
XLogP3.30
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084181
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892211
[2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9167503
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084072
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55557320
[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263847
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126149746
[2-(4-bromoanilino)-2-oxoethyl] (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124547652
[2-(4-bromoanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 17261362
[2-(3,4-dimethylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871344
[2-(3-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3153836
(3S)-N-(4-bromo-3-methylphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 35504330

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 55418055) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1cccc(N2CC(C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)c1.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SDGADLUHOWRPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5/c1-13-8-15(6-7-18(13)22)23-19(25)12-29-21(27)14-9-20(26)24(11-14)16-4-3-5-17(10-16)28-2/h3-8,10,14H,9,11-12H2,1-2H3,(H,23,25).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 461.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 55418055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).