methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate

C16H19NO5S — CID 168666715

IUPACmethyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(N2CC(CSC(C)=O)CC2=O)cc1OC
InChIInChI=1S/C16H19NO5S/c1-10(18)23-9-11-6-15(19)17(8-11)12-4-5-13(16(20)22-3)14(7-12)21-2/h4-5,7,11H,6,8-9H2,1-3H3
InChIKeyCJYYIQXVGDWLTK-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.11
Rot. Bonds5

About methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate

methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate (PubChem CID 168666715) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate
PubChem CID168666715
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Namemethyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(N2CC(CSC(C)=O)CC2=O)cc1OC
InChIInChI=1S/C16H19NO5S/c1-10(18)23-9-11-6-15(19)17(8-11)12-4-5-13(16(20)22-3)14(7-12)21-2/h4-5,7,11H,6,8-9H2,1-3H3
InChIKeyCJYYIQXVGDWLTK-UHFFFAOYSA-N
XLogP2.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
methyl 1-(3-methoxy-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693335
methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168666680
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168666755
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-chloropyridine-4-carboxylate
CID 168666722
S-[[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668268
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668139
propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666331
S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666389
methyl 2-chloro-5-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662286

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate (CID 168666715) is methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate is COC(=O)c1ccc(N2CC(CSC(C)=O)CC2=O)cc1OC.
What is the InChIKey of methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate?
The InChIKey is CJYYIQXVGDWLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-10(18)23-9-11-6-15(19)17(8-11)12-4-5-13(16(20)22-3)14(7-12)21-2/h4-5,7,11H,6,8-9H2,1-3H3.
What are the key properties of methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate?
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate has a molecular weight of 337.40 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate is sourced from PubChem (CID 168666715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).