(1-methylpiperidin-3-yl) methanesulfonate

C7H15NO3S — CID 55266256

IUPAC(1-methylpiperidin-3-yl) methanesulfonate
SMILESCN1CCCC(OS(C)(=O)=O)C1
InChIInChI=1S/C7H15NO3S/c1-8-5-3-4-7(6-8)11-12(2,9)10/h7H,3-6H2,1-2H3
InChIKeyRGGRDVCHJAWFQR-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.06
Rot. Bonds2

About (1-methylpiperidin-3-yl) methanesulfonate

(1-methylpiperidin-3-yl) methanesulfonate (PubChem CID 55266256) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl) methanesulfonate
PubChem CID55266256
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name(1-methylpiperidin-3-yl) methanesulfonate
SMILESCN1CCCC(OS(C)(=O)=O)C1
InChIInChI=1S/C7H15NO3S/c1-8-5-3-4-7(6-8)11-12(2,9)10/h7H,3-6H2,1-2H3
InChIKeyRGGRDVCHJAWFQR-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-3-ol
CID 17918031
Piperidin-3-yl methanesulfonate hydrochloride
CID 170911988
1-Methylpiperidin-4-yl methanesulfonate
CID 4190681
2-Piperidin-1-ylethyl methanesulfonate
CID 44626921
(3S)-1-methylsulfonylpiperidin-3-ol
CID 51698302
3-Methoxy-1-methylsulfonylpiperidine
CID 58826606
O-(1-methylsulfonylpiperidin-3-yl)hydroxylamine
CID 84114131
[(3R)-piperidin-3-yl] methanesulfonate
CID 87919768
(1-Tert-butylpiperidin-3-yl) methanesulfonate
CID 89561157
3-(3-Methoxypiperidin-1-yl)propyl methanesulfonate
CID 90288393
(1-Ethyl-4-methylpiperidin-3-yl) methanesulfonate
CID 90985497
(1,4-Dimethylpiperidin-3-yl) methanesulfonate
CID 91390348

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl) methanesulfonate?
The IUPAC name of (1-methylpiperidin-3-yl) methanesulfonate (CID 55266256) is (1-methylpiperidin-3-yl) methanesulfonate.
What is the SMILES notation for (1-methylpiperidin-3-yl) methanesulfonate?
The canonical SMILES for (1-methylpiperidin-3-yl) methanesulfonate is CN1CCCC(OS(C)(=O)=O)C1.
What is the InChIKey of (1-methylpiperidin-3-yl) methanesulfonate?
The InChIKey is RGGRDVCHJAWFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-8-5-3-4-7(6-8)11-12(2,9)10/h7H,3-6H2,1-2H3.
What are the key properties of (1-methylpiperidin-3-yl) methanesulfonate?
(1-methylpiperidin-3-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-3-yl) methanesulfonate is sourced from PubChem (CID 55266256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).