5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid

C12H14FNO4S — CID 117463496

IUPAC5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2CC(C(=O)O)CN2)c(F)c1
InChIInChI=1S/C12H14FNO4S/c1-19(17,18)8-2-3-9(10(13)5-8)11-4-7(6-14-11)12(15)16/h2-3,5,7,11,14H,4,6H2,1H3,(H,15,16)
InChIKeyHEUSSXXEMGZRGE-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.96
Rot. Bonds3

About 5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid

5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117463496) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117463496
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2CC(C(=O)O)CN2)c(F)c1
InChIInChI=1S/C12H14FNO4S/c1-19(17,18)8-2-3-9(10(13)5-8)11-4-7(6-14-11)12(15)16/h2-3,5,7,11,14H,4,6H2,1H3,(H,15,16)
InChIKeyHEUSSXXEMGZRGE-UHFFFAOYSA-N
XLogP0.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 117488295
5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 117463493
5-(2-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117361084
5-(2,6-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117326291
5-[2,3-difluoro-5-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117430653
5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117386436
5-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid
CID 117117053
5-(5-fluoro-3,4-dimethoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117455307
5-(5-fluoro-1-methylindol-6-yl)pyrrolidine-3-carboxylic acid
CID 117410022
5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117397530
5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117117066
5-(4-fluoro-2-methyl-1H-indol-5-yl)pyrrolidine-3-carboxylic acid
CID 117410023

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid (CID 117463496) is 5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid is CS(=O)(=O)c1ccc(C2CC(C(=O)O)CN2)c(F)c1.
What is the InChIKey of 5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HEUSSXXEMGZRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-19(17,18)8-2-3-9(10(13)5-8)11-4-7(6-14-11)12(15)16/h2-3,5,7,11,14H,4,6H2,1H3,(H,15,16).
What are the key properties of 5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117463496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).