phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

C20H19NO4S — CID 7892342

IUPACphenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1cccc(N2C[C@@H](C(=O)OCC(=O)c3ccccc3)CC2=O)c1
InChIInChI=1S/C20H19NO4S/c1-26-17-9-5-8-16(11-17)21-12-15(10-19(21)23)20(24)25-13-18(22)14-6-3-2-4-7-14/h2-9,11,15H,10,12-13H2,1H3/t15-/m0/s1
InChIKeyYZRYMDXFGSXDQG-HNNXBMFYSA-N
MW369.44 g/mol
LogP3.19
Rot. Bonds6

About phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7892342) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namephenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7892342
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Namephenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1cccc(N2C[C@@H](C(=O)OCC(=O)c3ccccc3)CC2=O)c1
InChIInChI=1S/C20H19NO4S/c1-26-17-9-5-8-16(11-17)21-12-15(10-19(21)23)20(24)25-13-18(22)14-6-3-2-4-7-14/h2-9,11,15H,10,12-13H2,1H3/t15-/m0/s1
InChIKeyYZRYMDXFGSXDQG-HNNXBMFYSA-N
XLogP3.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892247
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892223
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892220
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892211
(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2433248
(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7891959
[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-oxo-2-(4-phenylphenyl)ethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5039432
[2-(3-fluorophenyl)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8676520

Frequently Asked Questions

What is the IUPAC name of phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7892342) is phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is CSc1cccc(N2C[C@@H](C(=O)OCC(=O)c3ccccc3)CC2=O)c1.
What is the InChIKey of phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YZRYMDXFGSXDQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-26-17-9-5-8-16(11-17)21-12-15(10-19(21)23)20(24)25-13-18(22)14-6-3-2-4-7-14/h2-9,11,15H,10,12-13H2,1H3/t15-/m0/s1.
What are the key properties of phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7892342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).