(1-butylpiperidin-4-yl) methanesulfonate

C10H21NO3S — CID 174405582

IUPAC(1-butylpiperidin-4-yl) methanesulfonate
SMILESCCCCN1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C10H21NO3S/c1-3-4-7-11-8-5-10(6-9-11)14-15(2,12)13/h10H,3-9H2,1-2H3
InChIKeyHFCKYONIYBMURZ-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.23
Rot. Bonds5

About (1-butylpiperidin-4-yl) methanesulfonate

(1-butylpiperidin-4-yl) methanesulfonate (PubChem CID 174405582) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is (1-butylpiperidin-4-yl) methanesulfonate.

Molecular Properties

Compound Name(1-butylpiperidin-4-yl) methanesulfonate
PubChem CID174405582
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name(1-butylpiperidin-4-yl) methanesulfonate
SMILESCCCCN1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C10H21NO3S/c1-3-4-7-11-8-5-10(6-9-11)14-15(2,12)13/h10H,3-9H2,1-2H3
InChIKeyHFCKYONIYBMURZ-UHFFFAOYSA-N
XLogP1.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-butylpiperidin-4-yl) 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-butylpiperidin-4-yl) methanesulfonate?
The IUPAC name of (1-butylpiperidin-4-yl) methanesulfonate (CID 174405582) is (1-butylpiperidin-4-yl) methanesulfonate.
What is the SMILES notation for (1-butylpiperidin-4-yl) methanesulfonate?
The canonical SMILES for (1-butylpiperidin-4-yl) methanesulfonate is CCCCN1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of (1-butylpiperidin-4-yl) methanesulfonate?
The InChIKey is HFCKYONIYBMURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-3-4-7-11-8-5-10(6-9-11)14-15(2,12)13/h10H,3-9H2,1-2H3.
What are the key properties of (1-butylpiperidin-4-yl) methanesulfonate?
(1-butylpiperidin-4-yl) methanesulfonate has a molecular weight of 235.35 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylpiperidin-4-yl) methanesulfonate is sourced from PubChem (CID 174405582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).