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

C12H14FNO5S — CID 117488295

IUPAC5-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1c(O)ccc(C2CC(C(=O)O)CN2)c1F
InChIInChI=1S/C12H14FNO5S/c1-20(18,19)11-9(15)3-2-7(10(11)13)8-4-6(5-14-8)12(16)17/h2-3,6,8,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyWPNJLVHBFKBHGS-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.67
Rot. Bonds3

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

5-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117488295) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 5-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117488295
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Name5-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1c(O)ccc(C2CC(C(=O)O)CN2)c1F
InChIInChI=1S/C12H14FNO5S/c1-20(18,19)11-9(15)3-2-7(10(11)13)8-4-6(5-14-8)12(16)17/h2-3,6,8,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyWPNJLVHBFKBHGS-UHFFFAOYSA-N
XLogP0.67
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid (CID 117488295) is 5-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid is CS(=O)(=O)c1c(O)ccc(C2CC(C(=O)O)CN2)c1F.
What is the InChIKey of 5-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WPNJLVHBFKBHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c1-20(18,19)11-9(15)3-2-7(10(11)13)8-4-6(5-14-8)12(16)17/h2-3,6,8,14-15H,4-5H2,1H3,(H,16,17).
What are the key properties of 5-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
5-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117488295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).