1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

C11H14N2O4S — CID 83290659

IUPAC1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)N1CC(C(=O)O)C(c2cccnc2)C1
InChIInChI=1S/C11H14N2O4S/c1-18(16,17)13-6-9(10(7-13)11(14)15)8-3-2-4-12-5-8/h2-5,9-10H,6-7H2,1H3,(H,14,15)
InChIKeyQVYYATLFCRMMFJ-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.14
Rot. Bonds3

About 1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (PubChem CID 83290659) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
PubChem CID83290659
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)N1CC(C(=O)O)C(c2cccnc2)C1
InChIInChI=1S/C11H14N2O4S/c1-18(16,17)13-6-9(10(7-13)11(14)15)8-3-2-4-12-5-8/h2-5,9-10H,6-7H2,1H3,(H,14,15)
InChIKeyQVYYATLFCRMMFJ-UHFFFAOYSA-N
XLogP0.14
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid
CID 72874549
(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133139066
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133134751
(3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70708658
(3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70745277
(3S,4R)-4-(3-methoxyphenyl)-1-sulfamoylpyrrolidine-3-carboxylic acid
CID 72920244
(3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133122780
(3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70762104
(3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 70717150
trans-methyl (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate
CID 118994202
1-[(1S,2S)-2-pyridin-3-ylcyclopropyl]propan-1-one
CID 138715755
(2R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid;(3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 160516256

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (CID 83290659) is 1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is CS(=O)(=O)N1CC(C(=O)O)C(c2cccnc2)C1.
What is the InChIKey of 1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The InChIKey is QVYYATLFCRMMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-18(16,17)13-6-9(10(7-13)11(14)15)8-3-2-4-12-5-8/h2-5,9-10H,6-7H2,1H3,(H,14,15).
What are the key properties of 1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 83290659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).