2-piperidin-1-ylethyl methanesulfonate

C8H17NO3S — CID 44626921

IUPAC2-piperidin-1-ylethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CCCCC1
InChIInChI=1S/C8H17NO3S/c1-13(10,11)12-8-7-9-5-3-2-4-6-9/h2-8H2,1H3
InChIKeyCOHPNLFWIBSIML-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.45
Rot. Bonds4

About 2-piperidin-1-ylethyl methanesulfonate

2-piperidin-1-ylethyl methanesulfonate (PubChem CID 44626921) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl methanesulfonate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl methanesulfonate
PubChem CID44626921
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name2-piperidin-1-ylethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CCCCC1
InChIInChI=1S/C8H17NO3S/c1-13(10,11)12-8-7-9-5-3-2-4-6-9/h2-8H2,1H3
InChIKeyCOHPNLFWIBSIML-UHFFFAOYSA-N
XLogP0.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-piperidin-1-ylethyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl methanesulfonate?
The IUPAC name of 2-piperidin-1-ylethyl methanesulfonate (CID 44626921) is 2-piperidin-1-ylethyl methanesulfonate.
What is the SMILES notation for 2-piperidin-1-ylethyl methanesulfonate?
The canonical SMILES for 2-piperidin-1-ylethyl methanesulfonate is CS(=O)(=O)OCCN1CCCCC1.
What is the InChIKey of 2-piperidin-1-ylethyl methanesulfonate?
The InChIKey is COHPNLFWIBSIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-13(10,11)12-8-7-9-5-3-2-4-6-9/h2-8H2,1H3.
What are the key properties of 2-piperidin-1-ylethyl methanesulfonate?
2-piperidin-1-ylethyl methanesulfonate has a molecular weight of 207.29 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl methanesulfonate is sourced from PubChem (CID 44626921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).