(2R,5S)-2-(hydroxymethyl)-5-methylsulfonylpyrrolidine-1-carboxylic acid

C7H13NO5S — CID 135241282

IUPAC(2R,5S)-2-(hydroxymethyl)-5-methylsulfonylpyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)[C@H]1CC[C@H](CO)N1C(=O)O
InChIInChI=1S/C7H13NO5S/c1-14(12,13)6-3-2-5(4-9)8(6)7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11)/t5-,6+/m1/s1
InChIKeyCHHZCTDFQQJGLI-RITPCOANSA-N
MW223.25 g/mol
LogP-0.51
Rot. Bonds2

About (2R,5S)-2-(hydroxymethyl)-5-methylsulfonylpyrrolidine-1-carboxylic acid

(2R,5S)-2-(hydroxymethyl)-5-methylsulfonylpyrrolidine-1-carboxylic acid (PubChem CID 135241282) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is (2R,5S)-2-(hydroxymethyl)-5-methylsulfonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-(hydroxymethyl)-5-methylsulfonylpyrrolidine-1-carboxylic acid
PubChem CID135241282
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name(2R,5S)-2-(hydroxymethyl)-5-methylsulfonylpyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)[C@H]1CC[C@H](CO)N1C(=O)O
InChIInChI=1S/C7H13NO5S/c1-14(12,13)6-3-2-5(4-9)8(6)7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11)/t5-,6+/m1/s1
InChIKeyCHHZCTDFQQJGLI-RITPCOANSA-N
XLogP-0.51
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 ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-(hydroxymethyl)-5-methylsulfonylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,5S)-2-(hydroxymethyl)-5-methylsulfonylpyrrolidine-1-carboxylic acid (CID 135241282) is (2R,5S)-2-(hydroxymethyl)-5-methylsulfonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-(hydroxymethyl)-5-methylsulfonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-2-(hydroxymethyl)-5-methylsulfonylpyrrolidine-1-carboxylic acid is CS(=O)(=O)[C@H]1CC[C@H](CO)N1C(=O)O.
What is the InChIKey of (2R,5S)-2-(hydroxymethyl)-5-methylsulfonylpyrrolidine-1-carboxylic acid?
The InChIKey is CHHZCTDFQQJGLI-RITPCOANSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-14(12,13)6-3-2-5(4-9)8(6)7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11)/t5-,6+/m1/s1.
What are the key properties of (2R,5S)-2-(hydroxymethyl)-5-methylsulfonylpyrrolidine-1-carboxylic acid?
(2R,5S)-2-(hydroxymethyl)-5-methylsulfonylpyrrolidine-1-carboxylic acid has a molecular weight of 223.25 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(hydroxymethyl)-5-methylsulfonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135241282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).