(1,4-dimethylpiperidin-3-yl) methanesulfonate

C8H17NO3S — CID 91390348

IUPAC(1,4-dimethylpiperidin-3-yl) methanesulfonate
SMILESCC1CCN(C)CC1OS(C)(=O)=O
InChIInChI=1S/C8H17NO3S/c1-7-4-5-9(2)6-8(7)12-13(3,10)11/h7-8H,4-6H2,1-3H3
InChIKeyDRZABDYDBGGWAN-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.30
Rot. Bonds2

About (1,4-dimethylpiperidin-3-yl) methanesulfonate

(1,4-dimethylpiperidin-3-yl) methanesulfonate (PubChem CID 91390348) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is (1,4-dimethylpiperidin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(1,4-dimethylpiperidin-3-yl) methanesulfonate
PubChem CID91390348
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name(1,4-dimethylpiperidin-3-yl) methanesulfonate
SMILESCC1CCN(C)CC1OS(C)(=O)=O
InChIInChI=1S/C8H17NO3S/c1-7-4-5-9(2)6-8(7)12-13(3,10)11/h7-8H,4-6H2,1-3H3
InChIKeyDRZABDYDBGGWAN-UHFFFAOYSA-N
XLogP0.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.30
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-Azabicyclo[2.2.2]oct-3-yl methanesulfonate
CID 416494
(R)-quinuclidin-3-yl methanesulfonate
CID 1822631
1-Azabicyclo[2.2.2]octan-3-yl methanesulfonate;hydrochloride
CID 17368346
[(3S,5R)-1-methyl-5-(trifluoromethyl)piperidin-3-yl] methanesulfonate
CID 58177325
[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate
CID 90155906
[(3S,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate
CID 90156003
1-(3-Fluoro-4-methylpiperidin-1-yl)propan-2-yl methanesulfonate
CID 157714134
methanesulfonic acid (S)-(1-aza-bicyclo[2.2.2]oct-3-yl)ester
CID 1551547
1-Methylpiperidin-3-yl methanesulfonate
CID 55266256
4-(Methoxymethyl)-1-(methylsulfonyl)piperidine
CID 57580422
1-Methyl-4-piperidinemethanol 4-methanesulfonate
CID 57810156
3-Methoxy-1-methyl-4-(methylsulfonylmethyl)piperidine
CID 58035214

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethylpiperidin-3-yl) methanesulfonate?
The IUPAC name of (1,4-dimethylpiperidin-3-yl) methanesulfonate (CID 91390348) is (1,4-dimethylpiperidin-3-yl) methanesulfonate.
What is the SMILES notation for (1,4-dimethylpiperidin-3-yl) methanesulfonate?
The canonical SMILES for (1,4-dimethylpiperidin-3-yl) methanesulfonate is CC1CCN(C)CC1OS(C)(=O)=O.
What is the InChIKey of (1,4-dimethylpiperidin-3-yl) methanesulfonate?
The InChIKey is DRZABDYDBGGWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-7-4-5-9(2)6-8(7)12-13(3,10)11/h7-8H,4-6H2,1-3H3.
What are the key properties of (1,4-dimethylpiperidin-3-yl) methanesulfonate?
(1,4-dimethylpiperidin-3-yl) methanesulfonate has a molecular weight of 207.29 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethylpiperidin-3-yl) methanesulfonate is sourced from PubChem (CID 91390348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).