methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate

C15H16FNO4S — CID 168666680

IUPACmethyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C15H16FNO4S/c1-9(18)22-8-10-5-14(19)17(7-10)13-4-3-11(16)6-12(13)15(20)21-2/h3-4,6,10H,5,7-8H2,1-2H3
InChIKeyHAHXTPMXPVEKHS-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.24
Rot. Bonds4

About methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate

methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate (PubChem CID 168666680) has the molecular formula C15H16FNO4S and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
PubChem CID168666680
Molecular FormulaC15H16FNO4S
Molecular Weight325.36 g/mol
Exact Mass325.08
IUPAC Namemethyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C15H16FNO4S/c1-9(18)22-8-10-5-14(19)17(7-10)13-4-3-11(16)6-12(13)15(20)21-2/h3-4,6,10H,5,7-8H2,1-2H3
InChIKeyHAHXTPMXPVEKHS-UHFFFAOYSA-N
XLogP2.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668104
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168656279
S-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666449
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate
CID 168666715
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168666692
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid
CID 168668381
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668062
S-[[1-(2-fluoro-3-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667362
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-chloropyridine-4-carboxylate
CID 168666722

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate?
The IUPAC name of methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate (CID 168666680) is methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate is COC(=O)c1cc(F)ccc1N1CC(CSC(C)=O)CC1=O.
What is the InChIKey of methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate?
The InChIKey is HAHXTPMXPVEKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO4S/c1-9(18)22-8-10-5-14(19)17(7-10)13-4-3-11(16)6-12(13)15(20)21-2/h3-4,6,10H,5,7-8H2,1-2H3.
What are the key properties of methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate?
methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate has a molecular weight of 325.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate is sourced from PubChem (CID 168666680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).