(1-methylpiperidin-2-yl)methyl methanesulfonate

C8H17NO3S — CID 44627021

IUPAC(1-methylpiperidin-2-yl)methyl methanesulfonate
SMILESCN1CCCCC1COS(C)(=O)=O
InChIInChI=1S/C8H17NO3S/c1-9-6-4-3-5-8(9)7-12-13(2,10)11/h8H,3-7H2,1-2H3
InChIKeyIAGLZXHEFWZLGU-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.45
Rot. Bonds3

About (1-methylpiperidin-2-yl)methyl methanesulfonate

(1-methylpiperidin-2-yl)methyl methanesulfonate (PubChem CID 44627021) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is (1-methylpiperidin-2-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-methylpiperidin-2-yl)methyl methanesulfonate
PubChem CID44627021
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name(1-methylpiperidin-2-yl)methyl methanesulfonate
SMILESCN1CCCCC1COS(C)(=O)=O
InChIInChI=1S/C8H17NO3S/c1-9-6-4-3-5-8(9)7-12-13(2,10)11/h8H,3-7H2,1-2H3
InChIKeyIAGLZXHEFWZLGU-UHFFFAOYSA-N
XLogP0.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 (1-methylpiperidin-2-yl)methyl 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 (1-methylpiperidin-2-yl)methyl methanesulfonate?
The IUPAC name of (1-methylpiperidin-2-yl)methyl methanesulfonate (CID 44627021) is (1-methylpiperidin-2-yl)methyl methanesulfonate.
What is the SMILES notation for (1-methylpiperidin-2-yl)methyl methanesulfonate?
The canonical SMILES for (1-methylpiperidin-2-yl)methyl methanesulfonate is CN1CCCCC1COS(C)(=O)=O.
What is the InChIKey of (1-methylpiperidin-2-yl)methyl methanesulfonate?
The InChIKey is IAGLZXHEFWZLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-9-6-4-3-5-8(9)7-12-13(2,10)11/h8H,3-7H2,1-2H3.
What are the key properties of (1-methylpiperidin-2-yl)methyl methanesulfonate?
(1-methylpiperidin-2-yl)methyl methanesulfonate has a molecular weight of 207.29 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-2-yl)methyl methanesulfonate is sourced from PubChem (CID 44627021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).