methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate

C12H12FNO3S — CID 168708416

IUPACmethyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1cc(N2CC(S)CC2=O)ccc1F
InChIInChI=1S/C12H12FNO3S/c1-17-12(16)9-4-7(2-3-10(9)13)14-6-8(18)5-11(14)15/h2-4,8,18H,5-6H2,1H3
InChIKeyGRCNNAHAHNRWEH-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.65
Rot. Bonds2

About methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate

methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate (PubChem CID 168708416) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
PubChem CID168708416
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Namemethyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1cc(N2CC(S)CC2=O)ccc1F
InChIInChI=1S/C12H12FNO3S/c1-17-12(16)9-4-7(2-3-10(9)13)14-6-8(18)5-11(14)15/h2-4,8,18H,5-6H2,1H3
InChIKeyGRCNNAHAHNRWEH-UHFFFAOYSA-N
XLogP1.65
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
CID 168705090
methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate
CID 168672954
methyl 3-fluoro-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708423
methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670042
2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168708541
methyl 2-fluoro-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717283
methyl 2-hydroxy-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702194
methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate
CID 168687685
methyl 2-chloro-5-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662286
methyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708420
1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690766
1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708506

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate (CID 168708416) is methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate is COC(=O)c1cc(N2CC(S)CC2=O)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate?
The InChIKey is GRCNNAHAHNRWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c1-17-12(16)9-4-7(2-3-10(9)13)14-6-8(18)5-11(14)15/h2-4,8,18H,5-6H2,1H3.
What are the key properties of methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate?
methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate has a molecular weight of 269.30 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168708416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).