2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid

C12H16N2O4S — CID 114598312

IUPAC2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid
SMILESCS(=O)(=O)c1cccnc1N1CCC(CC(=O)O)C1
InChIInChI=1S/C12H16N2O4S/c1-19(17,18)10-3-2-5-13-12(10)14-6-4-9(8-14)7-11(15)16/h2-3,5,9H,4,6-8H2,1H3,(H,15,16)
InChIKeyFTQWOEPGBGIACW-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.79
Rot. Bonds4

About 2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid

2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid (PubChem CID 114598312) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid
PubChem CID114598312
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid
SMILESCS(=O)(=O)c1cccnc1N1CCC(CC(=O)O)C1
InChIInChI=1S/C12H16N2O4S/c1-19(17,18)10-3-2-5-13-12(10)14-6-4-9(8-14)7-11(15)16/h2-3,5,9H,4,6-8H2,1H3,(H,15,16)
InChIKeyFTQWOEPGBGIACW-UHFFFAOYSA-N
XLogP0.79
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic 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-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid (CID 114598312) is 2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid is CS(=O)(=O)c1cccnc1N1CCC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is FTQWOEPGBGIACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-19(17,18)10-3-2-5-13-12(10)14-6-4-9(8-14)7-11(15)16/h2-3,5,9H,4,6-8H2,1H3,(H,15,16).
What are the key properties of 2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid?
2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 284.34 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 114598312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).