piperidin-3-ylmethyl methanesulfonate

C7H15NO3S — CID 22928306

IUPACpiperidin-3-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCCNC1
InChIInChI=1S/C7H15NO3S/c1-12(9,10)11-6-7-3-2-4-8-5-7/h7-8H,2-6H2,1H3
InChIKeyWVJYYXZISOKSCL-UHFFFAOYSA-N
MW193.27 g/mol
LogP-0.04
Rot. Bonds3

About piperidin-3-ylmethyl methanesulfonate

piperidin-3-ylmethyl methanesulfonate (PubChem CID 22928306) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is piperidin-3-ylmethyl methanesulfonate.

Molecular Properties

Compound Namepiperidin-3-ylmethyl methanesulfonate
PubChem CID22928306
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Namepiperidin-3-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCCNC1
InChIInChI=1S/C7H15NO3S/c1-12(9,10)11-6-7-3-2-4-8-5-7/h7-8H,2-6H2,1H3
InChIKeyWVJYYXZISOKSCL-UHFFFAOYSA-N
XLogP-0.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Piperidin-3-ylmethyl trifluoromethanesulfonate
CID 53346605
[(3S)-piperidin-3-yl]methyl trifluoromethanesulfonate
CID 98057078
[(3R)-piperidin-3-yl]methyl trifluoromethanesulfonate
CID 98057079
3-Piperidin-4-ylpropyl methanesulfonate
CID 19748301
(1-Pentylpiperidin-3-yl)methyl methanesulfonate
CID 53867908
(1-Methylpiperidin-3-yl)methyl methanesulfonate
CID 60006764
[(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate
CID 73011262
[(3S)-1-ethylpiperidin-3-yl]methyl methanesulfonate
CID 73011263
[(3R)-piperidin-3-yl]methyl methanesulfonate
CID 86339871
[(3S)-piperidin-3-yl]methyl methanesulfonate
CID 86339873
(Piperidin-4-yl)methyl methanesulfonate
CID 87139791
2-Piperidin-4-ylethyl methanesulfonate
CID 91238311

Frequently Asked Questions

What is the IUPAC name of piperidin-3-ylmethyl methanesulfonate?
The IUPAC name of piperidin-3-ylmethyl methanesulfonate (CID 22928306) is piperidin-3-ylmethyl methanesulfonate.
What is the SMILES notation for piperidin-3-ylmethyl methanesulfonate?
The canonical SMILES for piperidin-3-ylmethyl methanesulfonate is CS(=O)(=O)OCC1CCCNC1.
What is the InChIKey of piperidin-3-ylmethyl methanesulfonate?
The InChIKey is WVJYYXZISOKSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-12(9,10)11-6-7-3-2-4-8-5-7/h7-8H,2-6H2,1H3.
What are the key properties of piperidin-3-ylmethyl methanesulfonate?
piperidin-3-ylmethyl methanesulfonate has a molecular weight of 193.27 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-3-ylmethyl methanesulfonate is sourced from PubChem (CID 22928306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).