2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid

C14H20N2O4S — CID 106742336

IUPAC2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1S(=O)(=O)CCc1ccccn1
InChIInChI=1S/C14H20N2O4S/c1-11-10-12(14(17)18)5-8-16(11)21(19,20)9-6-13-4-2-3-7-15-13/h2-4,7,11-12H,5-6,8-10H2,1H3,(H,17,18)
InChIKeyYMTZJNYZSMXUTH-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.14
Rot. Bonds5

About 2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid

2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid (PubChem CID 106742336) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid
PubChem CID106742336
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1S(=O)(=O)CCc1ccccn1
InChIInChI=1S/C14H20N2O4S/c1-11-10-12(14(17)18)5-8-16(11)21(19,20)9-6-13-4-2-3-7-15-13/h2-4,7,11-12H,5-6,8-10H2,1H3,(H,17,18)
InChIKeyYMTZJNYZSMXUTH-UHFFFAOYSA-N
XLogP1.14
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-4-hydroxy-1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 79000801
methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate
CID 60865617
ethyl 1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylate
CID 23959675
1-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-2-yl]ethanamine
CID 63255259
[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]methanol
CID 54878771
(3S)-1-(2-pyridin-2-ylethylsulfonyl)pyrrolidin-3-ol
CID 79030740
3-chloro-8-(2-pyridin-2-ylethylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 63764206
2-[1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-yl]propanoic acid
CID 116681749
3-[1-(2-pyridin-2-ylethylsulfonyl)pyrrolidin-2-yl]propan-1-amine
CID 63767385
[4-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidin-3-yl]methanamine
CID 114960930
methyl 1-(2-pyridin-2-ylethylsulfonyl)piperidine-3-carboxylate
CID 78920725
1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-amine
CID 60864901

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid (CID 106742336) is 2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1S(=O)(=O)CCc1ccccn1.
What is the InChIKey of 2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid?
The InChIKey is YMTZJNYZSMXUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-11-10-12(14(17)18)5-8-16(11)21(19,20)9-6-13-4-2-3-7-15-13/h2-4,7,11-12H,5-6,8-10H2,1H3,(H,17,18).
What are the key properties of 2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid?
2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 106742336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).