[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

C21H21FN2O4S — CID 55548287

IUPAC[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1ccc(N2CC(C(=O)OC(C)C(=O)Nc3ccccc3F)CC2=O)cc1
InChIInChI=1S/C21H21FN2O4S/c1-13(20(26)23-18-6-4-3-5-17(18)22)28-21(27)14-11-19(25)24(12-14)15-7-9-16(29-2)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,23,26)
InChIKeyWZIWTLICNFJNTB-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.47
Rot. Bonds6

About [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 55548287) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID55548287
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1ccc(N2CC(C(=O)OC(C)C(=O)Nc3ccccc3F)CC2=O)cc1
InChIInChI=1S/C21H21FN2O4S/c1-13(20(26)23-18-6-4-3-5-17(18)22)28-21(27)14-11-19(25)24(12-14)15-7-9-16(29-2)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,23,26)
InChIKeyWZIWTLICNFJNTB-UHFFFAOYSA-N
XLogP3.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871288
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871493
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 42915881
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8603342
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8577556
(3S)-N-(2-fluorophenyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 2585689
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956449
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524371
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7544969
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892308
(3S)-1-(4-ethoxyphenyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6549615
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466422

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 55548287) is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is CSc1ccc(N2CC(C(=O)OC(C)C(=O)Nc3ccccc3F)CC2=O)cc1.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WZIWTLICNFJNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-13(20(26)23-18-6-4-3-5-17(18)22)28-21(27)14-11-19(25)24(12-14)15-7-9-16(29-2)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,23,26).
What are the key properties of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 416.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 55548287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).