2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid

C11H21NO4S — CID 106727622

IUPAC2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid
SMILESCCCS(=O)(=O)CCN1CCC(C(=O)O)C1C
InChIInChI=1S/C11H21NO4S/c1-3-7-17(15,16)8-6-12-5-4-10(9(12)2)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyYNLUJPYNVAXSNE-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.61
Rot. Bonds6

About 2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid

2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 106727622) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid
PubChem CID106727622
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid
SMILESCCCS(=O)(=O)CCN1CCC(C(=O)O)C1C
InChIInChI=1S/C11H21NO4S/c1-3-7-17(15,16)8-6-12-5-4-10(9(12)2)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyYNLUJPYNVAXSNE-UHFFFAOYSA-N
XLogP0.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid (CID 106727622) is 2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid is CCCS(=O)(=O)CCN1CCC(C(=O)O)C1C.
What is the InChIKey of 2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YNLUJPYNVAXSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-3-7-17(15,16)8-6-12-5-4-10(9(12)2)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid?
2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 263.36 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106727622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).