3-ethyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid

C10H19NO6S2 — CID 55173499

IUPAC3-ethyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C10H19NO6S2/c1-3-10(9(12)13)4-5-11(8-10)19(16,17)7-6-18(2,14)15/h3-8H2,1-2H3,(H,12,13)
InChIKeyVHCQOXGYYPNHMG-UHFFFAOYSA-N
MW313.40 g/mol
LogP-0.45
Rot. Bonds6

About 3-ethyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 55173499) has the molecular formula C10H19NO6S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-ethyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID55173499
Molecular FormulaC10H19NO6S2
Molecular Weight313.40 g/mol
Exact Mass313.07
IUPAC Name3-ethyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C10H19NO6S2/c1-3-10(9(12)13)4-5-11(8-10)19(16,17)7-6-18(2,14)15/h3-8H2,1-2H3,(H,12,13)
InChIKeyVHCQOXGYYPNHMG-UHFFFAOYSA-N
XLogP-0.45
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-1-(2-methylsulfonylethylsulfonyl)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-ethyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid (CID 55173499) is 3-ethyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(S(=O)(=O)CCS(C)(=O)=O)C1.
What is the InChIKey of 3-ethyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VHCQOXGYYPNHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S2/c1-3-10(9(12)13)4-5-11(8-10)19(16,17)7-6-18(2,14)15/h3-8H2,1-2H3,(H,12,13).
What are the key properties of 3-ethyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of -0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55173499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).