1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid

C13H13FN2O4S — CID 79371476

IUPAC1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H13FN2O4S/c1-8-11(13(17)18)4-5-16(8)21(19,20)10-2-3-12(14)9(6-10)7-15/h2-3,6,8,11H,4-5H2,1H3,(H,17,18)
InChIKeyFHCRGXBDFLRFEW-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.18
Rot. Bonds3

About 1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid

1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79371476) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79371476
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Name1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H13FN2O4S/c1-8-11(13(17)18)4-5-16(8)21(19,20)10-2-3-12(14)9(6-10)7-15/h2-3,6,8,11H,4-5H2,1H3,(H,17,18)
InChIKeyFHCRGXBDFLRFEW-UHFFFAOYSA-N
XLogP1.18
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid (CID 79371476) is 1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FHCRGXBDFLRFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c1-8-11(13(17)18)4-5-16(8)21(19,20)10-2-3-12(14)9(6-10)7-15/h2-3,6,8,11H,4-5H2,1H3,(H,17,18).
What are the key properties of 1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79371476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).