(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

C20H20FNO4S — CID 7891959

IUPAC(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(COC(=O)[C@H]2CC(=O)N(c3cccc(SC)c3)C2)cc1F
InChIInChI=1S/C20H20FNO4S/c1-25-18-7-6-13(8-17(18)21)12-26-20(24)14-9-19(23)22(11-14)15-4-3-5-16(10-15)27-2/h3-8,10,14H,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyJLHGZTBORBKEBK-AWEZNQCLSA-N
MW389.45 g/mol
LogP3.65
Rot. Bonds6

About (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7891959) has the molecular formula C20H20FNO4S and a molecular weight of 389.45 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7891959
Molecular FormulaC20H20FNO4S
Molecular Weight389.45 g/mol
Exact Mass389.11
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(COC(=O)[C@H]2CC(=O)N(c3cccc(SC)c3)C2)cc1F
InChIInChI=1S/C20H20FNO4S/c1-25-18-7-6-13(8-17(18)21)12-26-20(24)14-9-19(23)22(11-14)15-4-3-5-16(10-15)27-2/h3-8,10,14H,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyJLHGZTBORBKEBK-AWEZNQCLSA-N
XLogP3.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55325705
(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634459
(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725361
phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892342
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892308
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892211
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892247
(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2433248
(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7576658
[2-(2,6-dimethylanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892189
(3-fluoro-4-methoxyphenyl)methyl (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928768
(4-fluorophenyl)methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19615469

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7891959) is (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(COC(=O)[C@H]2CC(=O)N(c3cccc(SC)c3)C2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JLHGZTBORBKEBK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20FNO4S/c1-25-18-7-6-13(8-17(18)21)12-26-20(24)14-9-19(23)22(11-14)15-4-3-5-16(10-15)27-2/h3-8,10,14H,9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7891959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).