[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C20H18BrFN2O4 — CID 4856262

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(Br)cc3F)CC2=O)cc1
InChIInChI=1S/C20H18BrFN2O4/c1-12-2-5-15(6-3-12)24-10-13(8-19(24)26)20(27)28-11-18(25)23-17-7-4-14(21)9-16(17)22/h2-7,9,13H,8,10-11H2,1H3,(H,23,25)
InChIKeyGRYRORDKAHTDOM-UHFFFAOYSA-N
MW449.28 g/mol
LogP3.43
Rot. Bonds5

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 4856262) has the molecular formula C20H18BrFN2O4 and a molecular weight of 449.28 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID4856262
Molecular FormulaC20H18BrFN2O4
Molecular Weight449.28 g/mol
Exact Mass448.04
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(Br)cc3F)CC2=O)cc1
InChIInChI=1S/C20H18BrFN2O4/c1-12-2-5-15(6-3-12)24-10-13(8-19(24)26)20(27)28-11-18(25)23-17-7-4-14(21)9-16(17)22/h2-7,9,13H,8,10-11H2,1H3,(H,23,25)
InChIKeyGRYRORDKAHTDOM-UHFFFAOYSA-N
XLogP3.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3606911
2-[(2-Ethylphenyl)amino]-2-oxoethyl 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 3240934
[2-(2-Fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3648300
[2-(Cyclopropylamino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16301876
N-(4-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2901155
[2-(2-Fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3936920
[2-(4-Cyanoanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4782002
[2-(2-Bromo-4-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5106141
[2-(2,6-Dimethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803084
[2-(2-Methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803087
[2-(2-Methylanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803221
[2-(2,4-Difluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16233296

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 4856262) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(Br)cc3F)CC2=O)cc1.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is GRYRORDKAHTDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O4/c1-12-2-5-15(6-3-12)24-10-13(8-19(24)26)20(27)28-11-18(25)23-17-7-4-14(21)9-16(17)22/h2-7,9,13H,8,10-11H2,1H3,(H,23,25).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 449.28 g/mol, XLogP of 3.43, 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-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 4856262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).