1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C13H17NO5S — CID 3471857

IUPAC1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)O)cc1C
InChIInChI=1S/C13H17NO5S/c1-8-3-4-11(5-9(8)2)20(18,19)14-7-10(15)6-12(14)13(16)17/h3-5,10,12,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyHEYLUDCGZDIEQI-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.51
Rot. Bonds3

About 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 3471857) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID3471857
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)O)cc1C
InChIInChI=1S/C13H17NO5S/c1-8-3-4-11(5-9(8)2)20(18,19)14-7-10(15)6-12(14)13(16)17/h3-5,10,12,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyHEYLUDCGZDIEQI-UHFFFAOYSA-N
XLogP0.51
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-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-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 3471857) is 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is HEYLUDCGZDIEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-8-3-4-11(5-9(8)2)20(18,19)14-7-10(15)6-12(14)13(16)17/h3-5,10,12,15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3471857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).