methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate

C14H14FNO4S — CID 168705090

IUPACmethyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
SMILESCOC(=O)c1cc(N2CC(SC(C)=O)CC2=O)ccc1F
InChIInChI=1S/C14H14FNO4S/c1-8(17)21-10-6-13(18)16(7-10)9-3-4-12(15)11(5-9)14(19)20-2/h3-5,10H,6-7H2,1-2H3
InChIKeySDSDPWCYRKBWAM-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.00
Rot. Bonds3

About methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate

methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate (PubChem CID 168705090) has the molecular formula C14H14FNO4S and a molecular weight of 311.33 g/mol. Its IUPAC name is methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
PubChem CID168705090
Molecular FormulaC14H14FNO4S
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC Namemethyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
SMILESCOC(=O)c1cc(N2CC(SC(C)=O)CC2=O)ccc1F
InChIInChI=1S/C14H14FNO4S/c1-8(17)21-10-6-13(18)16(7-10)9-3-4-12(15)11(5-9)14(19)20-2/h3-5,10H,6-7H2,1-2H3
InChIKeySDSDPWCYRKBWAM-UHFFFAOYSA-N
XLogP2.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.00
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

methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate
CID 168705088
methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-chlorobenzoate
CID 168705119
methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708416
S-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707124
S-[1-(3-bromo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705268
methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate
CID 168672954
S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706507
S-[1-(4-bromo-3,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706717
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707093
S-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707092

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate?
The IUPAC name of methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate (CID 168705090) is methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate.
What is the SMILES notation for methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate?
The canonical SMILES for methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate is COC(=O)c1cc(N2CC(SC(C)=O)CC2=O)ccc1F.
What is the InChIKey of methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate?
The InChIKey is SDSDPWCYRKBWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO4S/c1-8(17)21-10-6-13(18)16(7-10)9-3-4-12(15)11(5-9)14(19)20-2/h3-5,10H,6-7H2,1-2H3.
What are the key properties of methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate?
methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate has a molecular weight of 311.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate is sourced from PubChem (CID 168705090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).