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

C21H20BrFN2O4 — CID 4803827

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(Br)cc3F)CC2=O)cc1
InChIInChI=1S/C21H20BrFN2O4/c1-2-13-3-6-16(7-4-13)25-11-14(9-20(25)27)21(28)29-12-19(26)24-18-8-5-15(22)10-17(18)23/h3-8,10,14H,2,9,11-12H2,1H3,(H,24,26)
InChIKeyXQTJHHAKSVNZLY-UHFFFAOYSA-N
MW463.30 g/mol
LogP3.69
Rot. Bonds6

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

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 4803827) has the molecular formula C21H20BrFN2O4 and a molecular weight of 463.30 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID4803827
Molecular FormulaC21H20BrFN2O4
Molecular Weight463.30 g/mol
Exact Mass462.06
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(Br)cc3F)CC2=O)cc1
InChIInChI=1S/C21H20BrFN2O4/c1-2-13-3-6-16(7-4-13)25-11-14(9-20(25)27)21(28)29-12-19(26)24-18-8-5-15(22)10-17(18)23/h3-8,10,14H,2,9,11-12H2,1H3,(H,24,26)
InChIKeyXQTJHHAKSVNZLY-UHFFFAOYSA-N
XLogP3.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 4803827) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc(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-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XQTJHHAKSVNZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O4/c1-2-13-3-6-16(7-4-13)25-11-14(9-20(25)27)21(28)29-12-19(26)24-18-8-5-15(22)10-17(18)23/h3-8,10,14H,2,9,11-12H2,1H3,(H,24,26).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 463.30 g/mol, XLogP of 3.69, 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-fluoroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 4803827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).