1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid

C13H24N2O4S — CID 79612897

IUPAC1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(CN2CCCC(C(=O)O)C2)C1
InChIInChI=1S/C13H24N2O4S/c1-20(18,19)15-7-2-4-11(9-15)8-14-6-3-5-12(10-14)13(16)17/h11-12H,2-10H2,1H3,(H,16,17)
InChIKeyYWINWSTUCRTHAJ-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.45
Rot. Bonds4

About 1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid

1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 79612897) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
PubChem CID79612897
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(CN2CCCC(C(=O)O)C2)C1
InChIInChI=1S/C13H24N2O4S/c1-20(18,19)15-7-2-4-11(9-15)8-14-6-3-5-12(10-14)13(16)17/h11-12H,2-10H2,1H3,(H,16,17)
InChIKeyYWINWSTUCRTHAJ-UHFFFAOYSA-N
XLogP0.45
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(cyclopentylmethyl)piperidine-3-carboxylic acid
CID 51441057
(3S)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-ol
CID 113249309
1-(cyclopropylmethyl)piperidine-3-carboxylic acid;hydrochloride
CID 53393263
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 79613133
4-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-3-amine
CID 79612398
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119918136
1-[(4-tert-butylcyclohexyl)methyl]piperidine-3-carboxylic acid
CID 104576017
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908997
1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 43355832
(3S)-1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 81120769

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid (CID 79612897) is 1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid is CS(=O)(=O)N1CCCC(CN2CCCC(C(=O)O)C2)C1.
What is the InChIKey of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is YWINWSTUCRTHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-20(18,19)15-7-2-4-11(9-15)8-14-6-3-5-12(10-14)13(16)17/h11-12H,2-10H2,1H3,(H,16,17).
What are the key properties of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid?
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 304.41 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 79612897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).