2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

C7H13NO5S — CID 22393521

IUPAC2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC1CC(OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C7H13NO5S/c1-5-3-6(13-14(2,11)12)4-8(5)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyQSFJCZYQNKRPOV-UHFFFAOYSA-N
MW223.25 g/mol
LogP0.10
Rot. Bonds2

About 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (PubChem CID 22393521) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
PubChem CID22393521
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC1CC(OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C7H13NO5S/c1-5-3-6(13-14(2,11)12)4-8(5)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyQSFJCZYQNKRPOV-UHFFFAOYSA-N
XLogP0.10
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-methyl-4-methylsulfonyloxypyrrolidine-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 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The IUPAC name of 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (CID 22393521) is 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is CC1CC(OS(C)(=O)=O)CN1C(=O)O.
What is the InChIKey of 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The InChIKey is QSFJCZYQNKRPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-5-3-6(13-14(2,11)12)4-8(5)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid has a molecular weight of 223.25 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 22393521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).