[5-(methoxymethyl)piperidin-3-yl] methanesulfonate

C8H17NO4S — CID 146451258

IUPAC[5-(methoxymethyl)piperidin-3-yl] methanesulfonate
SMILESCOCC1CNCC(OS(C)(=O)=O)C1
InChIInChI=1S/C8H17NO4S/c1-12-6-7-3-8(5-9-4-7)13-14(2,10)11/h7-9H,3-6H2,1-2H3
InChIKeyAEZZMTDIGKAXKQ-UHFFFAOYSA-N
MW223.29 g/mol
LogP-0.41
Rot. Bonds4

About [5-(methoxymethyl)piperidin-3-yl] methanesulfonate

[5-(methoxymethyl)piperidin-3-yl] methanesulfonate (PubChem CID 146451258) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is [5-(methoxymethyl)piperidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[5-(methoxymethyl)piperidin-3-yl] methanesulfonate
PubChem CID146451258
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name[5-(methoxymethyl)piperidin-3-yl] methanesulfonate
SMILESCOCC1CNCC(OS(C)(=O)=O)C1
InChIInChI=1S/C8H17NO4S/c1-12-6-7-3-8(5-9-4-7)13-14(2,10)11/h7-9H,3-6H2,1-2H3
InChIKeyAEZZMTDIGKAXKQ-UHFFFAOYSA-N
XLogP-0.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 5-0.41
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

azetidin-3-yl methanesulfonate
CID 7330605
(4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate
CID 13329888
5-(methoxymethyl)-1,3-diazinane
CID 90715874
[(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate
CID 54191195
(5-methoxypiperidin-3-yl)methanol
CID 166104648
piperidin-3-yl methanesulfonate
CID 121321387
(3-methoxycyclobutyl) methanesulfonate
CID 106822816
3-azido-5-(methoxymethyl)piperidine
CID 146529272
piperidin-4-yl methanesulfonate;hydrochloride
CID 71758533
3-[(3R,5R)-5-methoxypiperidin-3-yl]propanoic acid
CID 97184532
3-[(3R,5S)-5-methoxypiperidin-3-yl]propanoic acid
CID 97184533
(2R,4R)-2-ethyl-4-(methoxymethyl)pyrrolidine
CID 178147098

Frequently Asked Questions

What is the IUPAC name of [5-(methoxymethyl)piperidin-3-yl] methanesulfonate?
The IUPAC name of [5-(methoxymethyl)piperidin-3-yl] methanesulfonate (CID 146451258) is [5-(methoxymethyl)piperidin-3-yl] methanesulfonate.
What is the SMILES notation for [5-(methoxymethyl)piperidin-3-yl] methanesulfonate?
The canonical SMILES for [5-(methoxymethyl)piperidin-3-yl] methanesulfonate is COCC1CNCC(OS(C)(=O)=O)C1.
What is the InChIKey of [5-(methoxymethyl)piperidin-3-yl] methanesulfonate?
The InChIKey is AEZZMTDIGKAXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-12-6-7-3-8(5-9-4-7)13-14(2,10)11/h7-9H,3-6H2,1-2H3.
What are the key properties of [5-(methoxymethyl)piperidin-3-yl] methanesulfonate?
[5-(methoxymethyl)piperidin-3-yl] methanesulfonate has a molecular weight of 223.29 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methoxymethyl)piperidin-3-yl] methanesulfonate is sourced from PubChem (CID 146451258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).