(1-methylpiperidin-4-yl) methanesulfonate

C7H15NO3S — CID 4190681

IUPAC(1-methylpiperidin-4-yl) methanesulfonate
SMILESCN1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C7H15NO3S/c1-8-5-3-7(4-6-8)11-12(2,9)10/h7H,3-6H2,1-2H3
InChIKeyAGCFCASEZOEYBD-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.06
Rot. Bonds2

About (1-methylpiperidin-4-yl) methanesulfonate

(1-methylpiperidin-4-yl) methanesulfonate (PubChem CID 4190681) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) methanesulfonate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) methanesulfonate
PubChem CID4190681
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name(1-methylpiperidin-4-yl) methanesulfonate
SMILESCN1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C7H15NO3S/c1-8-5-3-7(4-6-8)11-12(2,9)10/h7H,3-6H2,1-2H3
InChIKeyAGCFCASEZOEYBD-UHFFFAOYSA-N
XLogP0.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-Methanesulfonylpiperidin-4-ol
CID 22272981
Methanesulfonic Acid 3-piperidin-1-yl-propyl ester
CID 54537902
(1-Methylpiperidin-4-yl) trifluoromethanesulfonate
CID 59121141
[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate
CID 87325525
[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate
CID 87671176
3-(4-Fluoropiperidin-1-yl)propyl methanesulfonate
CID 90288942
Ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate
CID 90699789
[1-(2,2,2-Trifluoroethyl)piperidin-4-yl] methanesulfonate
CID 118540616
Ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate
CID 123630195
[(3S)-3-fluoro-1-methylpiperidin-4-yl] trifluoromethanesulfonate
CID 132041763
[1-(2,2-Difluoroethyl)piperidin-4-yl] methanesulfonate
CID 157042372
4-Methoxy-1-(methylsulfonyl)piperidine
CID 5136335

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) methanesulfonate?
The IUPAC name of (1-methylpiperidin-4-yl) methanesulfonate (CID 4190681) is (1-methylpiperidin-4-yl) methanesulfonate.
What is the SMILES notation for (1-methylpiperidin-4-yl) methanesulfonate?
The canonical SMILES for (1-methylpiperidin-4-yl) methanesulfonate is CN1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) methanesulfonate?
The InChIKey is AGCFCASEZOEYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-8-5-3-7(4-6-8)11-12(2,9)10/h7H,3-6H2,1-2H3.
What are the key properties of (1-methylpiperidin-4-yl) methanesulfonate?
(1-methylpiperidin-4-yl) methanesulfonate has a molecular weight of 193.27 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) methanesulfonate is sourced from PubChem (CID 4190681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).