3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid

C11H21NO4S — CID 55261494

IUPAC3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)CCS(=O)(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C11H21NO4S/c1-9(2)4-7-17(15,16)12-6-5-11(3,8-12)10(13)14/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyRFQAJPJCJQPUFD-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.16
Rot. Bonds5

About 3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 55261494) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID55261494
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)CCS(=O)(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C11H21NO4S/c1-9(2)4-7-17(15,16)12-6-5-11(3,8-12)10(13)14/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyRFQAJPJCJQPUFD-UHFFFAOYSA-N
XLogP1.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine-3-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 3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid (CID 55261494) is 3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid is CC(C)CCS(=O)(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RFQAJPJCJQPUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-9(2)4-7-17(15,16)12-6-5-11(3,8-12)10(13)14/h9H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 263.36 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55261494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).