1-(2-fluoro-4-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxylic acid

C12H12FNO5S — CID 71541647

IUPAC1-(2-fluoro-4-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(N2CCC(C(=O)O)C2=O)c(F)c1
InChIInChI=1S/C12H12FNO5S/c1-20(18,19)7-2-3-10(9(13)6-7)14-5-4-8(11(14)15)12(16)17/h2-3,6,8H,4-5H2,1H3,(H,16,17)
InChIKeyNMQYTMMNCVXLAA-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.67
Rot. Bonds3

About 1-(2-fluoro-4-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxylic acid

1-(2-fluoro-4-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 71541647) has the molecular formula C12H12FNO5S and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-4-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID71541647
Molecular FormulaC12H12FNO5S
Molecular Weight301.30 g/mol
Exact Mass301.04
IUPAC Name1-(2-fluoro-4-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(N2CCC(C(=O)O)C2=O)c(F)c1
InChIInChI=1S/C12H12FNO5S/c1-20(18,19)7-2-3-10(9(13)6-7)14-5-4-8(11(14)15)12(16)17/h2-3,6,8H,4-5H2,1H3,(H,16,17)
InChIKeyNMQYTMMNCVXLAA-UHFFFAOYSA-N
XLogP0.67
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylic Acid
CID 5144111
3-Pyrrolidinecarboxylic acid, 1-(3-(methylthio)phenyl)-5-oxo-
CID 3859249
1-[4-(Diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 4961623
1-[4-[(2-Fluorophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 45879205
(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 59322828
(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 68448664
1-(2-Fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 68448665
(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 68449755
1-(2-Fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 68449757
Methyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxylate
CID 68843257
Methyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-sulfanylidenepyrrolidine-3-carboxylate
CID 71540004
(2,5-Dioxopyrrolidin-1-yl) 1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylate
CID 87457530

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-fluoro-4-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 71541647) is 1-(2-fluoro-4-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-4-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-4-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxylic acid is CS(=O)(=O)c1ccc(N2CCC(C(=O)O)C2=O)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is NMQYTMMNCVXLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO5S/c1-20(18,19)7-2-3-10(9(13)6-7)14-5-4-8(11(14)15)12(16)17/h2-3,6,8H,4-5H2,1H3,(H,16,17).
What are the key properties of 1-(2-fluoro-4-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
1-(2-fluoro-4-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71541647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).