3-piperidin-1-ylpropyl methanesulfonate

C9H19NO3S — CID 54537902

IUPAC3-piperidin-1-ylpropyl methanesulfonate
SMILESCS(=O)(=O)OCCCN1CCCCC1
InChIInChI=1S/C9H19NO3S/c1-14(11,12)13-9-5-8-10-6-3-2-4-7-10/h2-9H2,1H3
InChIKeyZBBVPJSTOAZUBC-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.84
Rot. Bonds5

About 3-piperidin-1-ylpropyl methanesulfonate

3-piperidin-1-ylpropyl methanesulfonate (PubChem CID 54537902) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl methanesulfonate.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl methanesulfonate
PubChem CID54537902
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name3-piperidin-1-ylpropyl methanesulfonate
SMILESCS(=O)(=O)OCCCN1CCCCC1
InChIInChI=1S/C9H19NO3S/c1-14(11,12)13-9-5-8-10-6-3-2-4-7-10/h2-9H2,1H3
InChIKeyZBBVPJSTOAZUBC-UHFFFAOYSA-N
XLogP0.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropyl methanesulfonate?
The IUPAC name of 3-piperidin-1-ylpropyl methanesulfonate (CID 54537902) is 3-piperidin-1-ylpropyl methanesulfonate.
What is the SMILES notation for 3-piperidin-1-ylpropyl methanesulfonate?
The canonical SMILES for 3-piperidin-1-ylpropyl methanesulfonate is CS(=O)(=O)OCCCN1CCCCC1.
What is the InChIKey of 3-piperidin-1-ylpropyl methanesulfonate?
The InChIKey is ZBBVPJSTOAZUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-14(11,12)13-9-5-8-10-6-3-2-4-7-10/h2-9H2,1H3.
What are the key properties of 3-piperidin-1-ylpropyl methanesulfonate?
3-piperidin-1-ylpropyl methanesulfonate has a molecular weight of 221.32 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylpropyl methanesulfonate is sourced from PubChem (CID 54537902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).