2-(1-methylpiperidin-4-yl)ethyl methanesulfonate

C9H19NO3S — CID 123976392

IUPAC2-(1-methylpiperidin-4-yl)ethyl methanesulfonate
SMILESCN1CCC(CCOS(C)(=O)=O)CC1
InChIInChI=1S/C9H19NO3S/c1-10-6-3-9(4-7-10)5-8-13-14(2,11)12/h9H,3-8H2,1-2H3
InChIKeyDDSGJOREEDVIGB-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.69
Rot. Bonds4

About 2-(1-methylpiperidin-4-yl)ethyl methanesulfonate

2-(1-methylpiperidin-4-yl)ethyl methanesulfonate (PubChem CID 123976392) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)ethyl methanesulfonate
PubChem CID123976392
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2-(1-methylpiperidin-4-yl)ethyl methanesulfonate
SMILESCN1CCC(CCOS(C)(=O)=O)CC1
InChIInChI=1S/C9H19NO3S/c1-10-6-3-9(4-7-10)5-8-13-14(2,11)12/h9H,3-8H2,1-2H3
InChIKeyDDSGJOREEDVIGB-UHFFFAOYSA-N
XLogP0.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-methylpiperidin-4-yl)ethyl 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-(1-methylpiperidin-4-yl)ethyl methanesulfonate?
The IUPAC name of 2-(1-methylpiperidin-4-yl)ethyl methanesulfonate (CID 123976392) is 2-(1-methylpiperidin-4-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)ethyl methanesulfonate is CN1CCC(CCOS(C)(=O)=O)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)ethyl methanesulfonate?
The InChIKey is DDSGJOREEDVIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-10-6-3-9(4-7-10)5-8-13-14(2,11)12/h9H,3-8H2,1-2H3.
What are the key properties of 2-(1-methylpiperidin-4-yl)ethyl methanesulfonate?
2-(1-methylpiperidin-4-yl)ethyl methanesulfonate has a molecular weight of 221.32 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)ethyl methanesulfonate is sourced from PubChem (CID 123976392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).