2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid

C8H15NO4S — CID 61458091

IUPAC2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid
SMILESCC1CCCN1S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-6-4-3-5-9(6)14(12,13)7(2)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyATNYWQPXIVAMSW-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.27
Rot. Bonds3

About 2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid

2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid (PubChem CID 61458091) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid
PubChem CID61458091
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid
SMILESCC1CCCN1S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-6-4-3-5-9(6)14(12,13)7(2)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyATNYWQPXIVAMSW-UHFFFAOYSA-N
XLogP0.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid?
The IUPAC name of 2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid (CID 61458091) is 2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for 2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid?
The canonical SMILES for 2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid is CC1CCCN1S(=O)(=O)C(C)C(=O)O.
What is the InChIKey of 2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid?
The InChIKey is ATNYWQPXIVAMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-6-4-3-5-9(6)14(12,13)7(2)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid?
2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid has a molecular weight of 221.28 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 61458091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).