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

C20H19FN2O4S — CID 7892308

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3F)CC2=O)c1
InChIInChI=1S/C20H19FN2O4S/c1-28-15-6-4-5-14(10-15)23-11-13(9-19(23)25)20(26)27-12-18(24)22-17-8-3-2-7-16(17)21/h2-8,10,13H,9,11-12H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyMLCXBSMUFDICGF-ZDUSSCGKSA-N
MW402.45 g/mol
LogP3.08
Rot. Bonds6

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

[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7892308) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7892308
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3F)CC2=O)c1
InChIInChI=1S/C20H19FN2O4S/c1-28-15-6-4-5-14(10-15)23-11-13(9-19(23)25)20(26)27-12-18(24)22-17-8-3-2-7-16(17)21/h2-8,10,13H,9,11-12H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyMLCXBSMUFDICGF-ZDUSSCGKSA-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

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892247
[2-(2,6-dimethylanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892189
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892211
phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892342
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7729115
[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
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112621
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112813
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110826
(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7891959
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55546544

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7892308) is [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is CSc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3F)CC2=O)c1.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MLCXBSMUFDICGF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-28-15-6-4-5-14(10-15)23-11-13(9-19(23)25)20(26)27-12-18(24)22-17-8-3-2-7-16(17)21/h2-8,10,13H,9,11-12H2,1H3,(H,22,24)/t13-/m0/s1.
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-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-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7892308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).