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

C12H14FNO4S — CID 117463493

IUPAC5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1cc(C2CC(C(=O)O)CN2)ccc1F
InChIInChI=1S/C12H14FNO4S/c1-19(17,18)11-5-7(2-3-9(11)13)10-4-8(6-14-10)12(15)16/h2-3,5,8,10,14H,4,6H2,1H3,(H,15,16)
InChIKeyOBLARIWFUDKLIC-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.96
Rot. Bonds3

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

5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117463493) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117463493
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1cc(C2CC(C(=O)O)CN2)ccc1F
InChIInChI=1S/C12H14FNO4S/c1-19(17,18)11-5-7(2-3-9(11)13)10-4-8(6-14-10)12(15)16/h2-3,5,8,10,14H,4,6H2,1H3,(H,15,16)
InChIKeyOBLARIWFUDKLIC-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-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117346736
5-(4-bromo-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117464706
5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 117463496
5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117381968
5-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)pyrrolidine-3-carboxylic acid
CID 117439869
5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117116960
5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117354565
5-(4-bromophenyl)pyrrolidine-3-carboxylic acid
CID 82625541
5-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117467293
5-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 117488295
5-(1H-indol-6-yl)pyrrolidine-3-carboxylic acid
CID 117332582
5-[2-(trifluoromethyl)-1H-indol-5-yl]pyrrolidine-3-carboxylic acid
CID 117480696

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid (CID 117463493) is 5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid is CS(=O)(=O)c1cc(C2CC(C(=O)O)CN2)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OBLARIWFUDKLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-19(17,18)11-5-7(2-3-9(11)13)10-4-8(6-14-10)12(15)16/h2-3,5,8,10,14H,4,6H2,1H3,(H,15,16).
What are the key properties of 5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
5-(4-fluoro-3-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-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117463493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).