(2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid

C7H13NO5S — CID 146447726

IUPAC(2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)[C@H]1C[C@@H](CO)N(C(=O)O)C1
InChIInChI=1S/C7H13NO5S/c1-14(12,13)6-2-5(4-9)8(3-6)7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11)/t5-,6-/m0/s1
InChIKeyJXEBREDESYYAKE-WDSKDSINSA-N
MW223.25 g/mol
LogP-0.86
Rot. Bonds2

About (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid

(2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid (PubChem CID 146447726) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid
PubChem CID146447726
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name(2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)[C@H]1C[C@@H](CO)N(C(=O)O)C1
InChIInChI=1S/C7H13NO5S/c1-14(12,13)6-2-5(4-9)8(3-6)7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11)/t5-,6-/m0/s1
InChIKeyJXEBREDESYYAKE-WDSKDSINSA-N
XLogP-0.86
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-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 (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid (CID 146447726) is (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid is CS(=O)(=O)[C@H]1C[C@@H](CO)N(C(=O)O)C1.
What is the InChIKey of (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid?
The InChIKey is JXEBREDESYYAKE-WDSKDSINSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-14(12,13)6-2-5(4-9)8(3-6)7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11)/t5-,6-/m0/s1.
What are the key properties of (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid?
(2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid has a molecular weight of 223.25 g/mol, XLogP of -0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146447726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).