piperidin-3-yl methanesulfonate

C6H13NO3S — CID 121321387

IUPACpiperidin-3-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCCNC1
InChIInChI=1S/C6H13NO3S/c1-11(8,9)10-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3
InChIKeyNBFIAMNDAAXUFC-UHFFFAOYSA-N
MW179.24 g/mol
LogP-0.29
Rot. Bonds2

About piperidin-3-yl methanesulfonate

piperidin-3-yl methanesulfonate (PubChem CID 121321387) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is piperidin-3-yl methanesulfonate.

Molecular Properties

Compound Namepiperidin-3-yl methanesulfonate
PubChem CID121321387
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Namepiperidin-3-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCCNC1
InChIInChI=1S/C6H13NO3S/c1-11(8,9)10-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3
InChIKeyNBFIAMNDAAXUFC-UHFFFAOYSA-N
XLogP-0.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 5-0.29
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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Frequently Asked Questions

What is the IUPAC name of piperidin-3-yl methanesulfonate?
The IUPAC name of piperidin-3-yl methanesulfonate (CID 121321387) is piperidin-3-yl methanesulfonate.
What is the SMILES notation for piperidin-3-yl methanesulfonate?
The canonical SMILES for piperidin-3-yl methanesulfonate is CS(=O)(=O)OC1CCCNC1.
What is the InChIKey of piperidin-3-yl methanesulfonate?
The InChIKey is NBFIAMNDAAXUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-11(8,9)10-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3.
What are the key properties of piperidin-3-yl methanesulfonate?
piperidin-3-yl methanesulfonate has a molecular weight of 179.24 g/mol, XLogP of -0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-3-yl methanesulfonate is sourced from PubChem (CID 121321387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).