1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid

C12H16N2O4S — CID 63032884

IUPAC1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)CCc2ccncc2)C1
InChIInChI=1S/C12H16N2O4S/c15-12(16)11-3-7-14(9-11)19(17,18)8-4-10-1-5-13-6-2-10/h1-2,5-6,11H,3-4,7-9H2,(H,15,16)
InChIKeyJARWZRKSPKULJX-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.36
Rot. Bonds5

About 1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid

1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63032884) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID63032884
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)CCc2ccncc2)C1
InChIInChI=1S/C12H16N2O4S/c15-12(16)11-3-7-14(9-11)19(17,18)8-4-10-1-5-13-6-2-10/h1-2,5-6,11H,3-4,7-9H2,(H,15,16)
InChIKeyJARWZRKSPKULJX-UHFFFAOYSA-N
XLogP0.36
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-pyrrolidin-1-ylsulfonylethyl)pyridine
CID 62732930
1-(2-pyridin-4-ylethylsulfonyl)azetidin-3-ol
CID 63106804
1-(2-pyridin-4-ylethylsulfamoyl)piperidine-4-carboxylic acid
CID 60913226
1-(2-pyridin-4-ylethylsulfonyl)piperidine-4-carbonitrile
CID 62734075
1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde
CID 63845727
(2R,4R)-4-hydroxy-1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 79000827
2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine
CID 81211924
2-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-4-yl]oxyethanamine
CID 82687811
1-pentylsulfonylpyrrolidine-3-carboxylic acid
CID 122068573
1-(2-cyclopentylethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 122068407
3-methyl-1-(2-phenylethylsulfonyl)pyrrolidine
CID 110749816
azepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone
CID 110083010

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid (CID 63032884) is 1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)CCc2ccncc2)C1.
What is the InChIKey of 1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JARWZRKSPKULJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c15-12(16)11-3-7-14(9-11)19(17,18)8-4-10-1-5-13-6-2-10/h1-2,5-6,11H,3-4,7-9H2,(H,15,16).
What are the key properties of 1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid?
1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63032884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).