4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid

C13H17NO5S — CID 43453291

IUPAC4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C13H17NO5S/c1-19-10-7-12(13(15)16)14(8-10)9-3-5-11(6-4-9)20(2,17)18/h3-6,10,12H,7-8H2,1-2H3,(H,15,16)
InChIKeyHRIAXYXANNIMSO-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.77
Rot. Bonds4

About 4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid

4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 43453291) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID43453291
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C13H17NO5S/c1-19-10-7-12(13(15)16)14(8-10)9-3-5-11(6-4-9)20(2,17)18/h3-6,10,12H,7-8H2,1-2H3,(H,15,16)
InChIKeyHRIAXYXANNIMSO-UHFFFAOYSA-N
XLogP0.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-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 4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid (CID 43453291) is 4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(c2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HRIAXYXANNIMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-19-10-7-12(13(15)16)14(8-10)9-3-5-11(6-4-9)20(2,17)18/h3-6,10,12H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid?
4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43453291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).