[6-(hydroxymethyl)-1-methylpiperidin-3-yl] methanesulfonate

C8H17NO4S — CID 141179914

IUPAC[6-(hydroxymethyl)-1-methylpiperidin-3-yl] methanesulfonate
SMILESCN1CC(OS(C)(=O)=O)CCC1CO
InChIInChI=1S/C8H17NO4S/c1-9-5-8(13-14(2,11)12)4-3-7(9)6-10/h7-8,10H,3-6H2,1-2H3
InChIKeyFWVRAUDSFPHEKC-UHFFFAOYSA-N
MW223.29 g/mol
LogP-0.58
Rot. Bonds3

About [6-(hydroxymethyl)-1-methylpiperidin-3-yl] methanesulfonate

[6-(hydroxymethyl)-1-methylpiperidin-3-yl] methanesulfonate (PubChem CID 141179914) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is [6-(hydroxymethyl)-1-methylpiperidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-1-methylpiperidin-3-yl] methanesulfonate
PubChem CID141179914
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name[6-(hydroxymethyl)-1-methylpiperidin-3-yl] methanesulfonate
SMILESCN1CC(OS(C)(=O)=O)CCC1CO
InChIInChI=1S/C8H17NO4S/c1-9-5-8(13-14(2,11)12)4-3-7(9)6-10/h7-8,10H,3-6H2,1-2H3
InChIKeyFWVRAUDSFPHEKC-UHFFFAOYSA-N
XLogP-0.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-1,5-dimethylpiperidin-2-yl]methanol
CID 118033473
prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18639172
2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid
CID 90190479
(1-propanoylpyrrolidin-3-yl) methanesulfonate
CID 123443494
methanesulfonyl chloride;[(2S)-1-methylpyrrolidin-2-yl]methanol
CID 91224158
(1-bromoazetidin-3-yl) methanesulfonate
CID 171762595
[(3R)-1-acetylpiperidin-3-yl] methanesulfonate
CID 171614993
tert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate
CID 87332483
[(2S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methanol
CID 59117705
[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methanol
CID 145222779
(3S,5R)-5-(hydroxymethyl)-1-methylpyrrolidin-3-ol;hydrochloride
CID 133109107
piperidin-4-yl methanesulfonate;hydrochloride
CID 71758533

Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-1-methylpiperidin-3-yl] methanesulfonate?
The IUPAC name of [6-(hydroxymethyl)-1-methylpiperidin-3-yl] methanesulfonate (CID 141179914) is [6-(hydroxymethyl)-1-methylpiperidin-3-yl] methanesulfonate.
What is the SMILES notation for [6-(hydroxymethyl)-1-methylpiperidin-3-yl] methanesulfonate?
The canonical SMILES for [6-(hydroxymethyl)-1-methylpiperidin-3-yl] methanesulfonate is CN1CC(OS(C)(=O)=O)CCC1CO.
What is the InChIKey of [6-(hydroxymethyl)-1-methylpiperidin-3-yl] methanesulfonate?
The InChIKey is FWVRAUDSFPHEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-9-5-8(13-14(2,11)12)4-3-7(9)6-10/h7-8,10H,3-6H2,1-2H3.
What are the key properties of [6-(hydroxymethyl)-1-methylpiperidin-3-yl] methanesulfonate?
[6-(hydroxymethyl)-1-methylpiperidin-3-yl] methanesulfonate has a molecular weight of 223.29 g/mol, XLogP of -0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-1-methylpiperidin-3-yl] methanesulfonate is sourced from PubChem (CID 141179914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).