[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

C20H19FN2O4S — CID 7892247

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)c1
InChIInChI=1S/C20H19FN2O4S/c1-28-17-4-2-3-16(10-17)23-11-13(9-19(23)25)20(26)27-12-18(24)22-15-7-5-14(21)6-8-15/h2-8,10,13H,9,11-12H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyNZFGKWSDBORNGD-CYBMUJFWSA-N
MW402.45 g/mol
LogP3.08
Rot. Bonds6

About [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7892247) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7892247
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)c1
InChIInChI=1S/C20H19FN2O4S/c1-28-17-4-2-3-16(10-17)23-11-13(9-19(23)25)20(26)27-12-18(24)22-15-7-5-14(21)6-8-15/h2-8,10,13H,9,11-12H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyNZFGKWSDBORNGD-CYBMUJFWSA-N
XLogP3.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892211
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892308
[2-(2,6-dimethylanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892189
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9168446
[2-(4-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3879939
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7501170
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171243
phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892342
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466545
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126149746
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892312
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7891891

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7892247) is [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is CSc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)c1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NZFGKWSDBORNGD-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-28-17-4-2-3-16(10-17)23-11-13(9-19(23)25)20(26)27-12-18(24)22-15-7-5-14(21)6-8-15/h2-8,10,13H,9,11-12H2,1H3,(H,22,24)/t13-/m1/s1.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7892247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).