5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid

C12H14FNO4S — CID 19700420

IUPAC5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)C1CC(C(=O)O)NC1c1ccccc1F
InChIInChI=1S/C12H14FNO4S/c1-19(17,18)10-6-9(12(15)16)14-11(10)7-4-2-3-5-8(7)13/h2-5,9-11,14H,6H2,1H3,(H,15,16)
InChIKeyLWGVDKXHXRWLAN-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.73
Rot. Bonds3

About 5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid

5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid (PubChem CID 19700420) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid
PubChem CID19700420
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)C1CC(C(=O)O)NC1c1ccccc1F
InChIInChI=1S/C12H14FNO4S/c1-19(17,18)10-6-9(12(15)16)14-11(10)7-4-2-3-5-8(7)13/h2-5,9-11,14H,6H2,1H3,(H,15,16)
InChIKeyLWGVDKXHXRWLAN-UHFFFAOYSA-N
XLogP0.73
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 ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid (CID 19700420) is 5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid is CS(=O)(=O)C1CC(C(=O)O)NC1c1ccccc1F.
What is the InChIKey of 5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is LWGVDKXHXRWLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-19(17,18)10-6-9(12(15)16)14-11(10)7-4-2-3-5-8(7)13/h2-5,9-11,14H,6H2,1H3,(H,15,16).
What are the key properties of 5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid?
5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19700420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).