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

C13H24N2O4S — CID 79611219

IUPAC3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(CC2(C(=O)O)CCCNC2)C1
InChIInChI=1S/C13H24N2O4S/c1-20(18,19)15-7-2-4-11(9-15)8-13(12(16)17)5-3-6-14-10-13/h11,14H,2-10H2,1H3,(H,16,17)
InChIKeyGWTBMIQQCKAXSK-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.50
Rot. Bonds4

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

3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 79611219) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
PubChem CID79611219
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(CC2(C(=O)O)CCCNC2)C1
InChIInChI=1S/C13H24N2O4S/c1-20(18,19)15-7-2-4-11(9-15)8-13(12(16)17)5-3-6-14-10-13/h11,14H,2-10H2,1H3,(H,16,17)
InChIKeyGWTBMIQQCKAXSK-UHFFFAOYSA-N
XLogP0.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 79620250
[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-yl]methanol
CID 79621983
1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexan-1-ol
CID 79610971
1-[1-(aminomethyl)cyclobutyl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116600281
3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 79610477
4-hydroxy-4-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexan-1-one
CID 79610502
2-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclopentan-1-ol
CID 79609530
1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 103450370
3-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylsulfonylpiperidine
CID 79622239
[3-[(1-methylsulfonylpiperidin-3-yl)methyl]oxolan-3-yl]methanol
CID 79623271
2-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-propylazepane
CID 79619580
3-[(1-methylsulfonylpiperidin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 79612923

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid (CID 79611219) is 3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid is CS(=O)(=O)N1CCCC(CC2(C(=O)O)CCCNC2)C1.
What is the InChIKey of 3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is GWTBMIQQCKAXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-20(18,19)15-7-2-4-11(9-15)8-13(12(16)17)5-3-6-14-10-13/h11,14H,2-10H2,1H3,(H,16,17).
What are the key properties of 3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid?
3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 304.41 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 79611219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).