2-methyl-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylic acid

C13H18N2O4S — CID 106742544

IUPAC2-methyl-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1c1ncccc1S(C)(=O)=O
InChIInChI=1S/C13H18N2O4S/c1-9-8-10(13(16)17)5-7-15(9)12-11(20(2,18)19)4-3-6-14-12/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,16,17)
InChIKeyFERNZVIXDREWBU-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.17
Rot. Bonds3

About 2-methyl-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylic acid

2-methyl-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylic acid (PubChem CID 106742544) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylic acid
PubChem CID106742544
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-methyl-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1c1ncccc1S(C)(=O)=O
InChIInChI=1S/C13H18N2O4S/c1-9-8-10(13(16)17)5-7-15(9)12-11(20(2,18)19)4-3-6-14-12/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,16,17)
InChIKeyFERNZVIXDREWBU-UHFFFAOYSA-N
XLogP1.17
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylic acid (CID 106742544) is 2-methyl-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1c1ncccc1S(C)(=O)=O.
What is the InChIKey of 2-methyl-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylic acid?
The InChIKey is FERNZVIXDREWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9-8-10(13(16)17)5-7-15(9)12-11(20(2,18)19)4-3-6-14-12/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylic acid?
2-methyl-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 106742544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).