3-(4-fluoropiperidin-1-yl)propyl methanesulfonate

C9H18FNO3S — CID 90288942

IUPAC3-(4-fluoropiperidin-1-yl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCN1CCC(F)CC1
InChIInChI=1S/C9H18FNO3S/c1-15(12,13)14-8-2-5-11-6-3-9(10)4-7-11/h9H,2-8H2,1H3
InChIKeyTXZMNJRZOSZLEH-UHFFFAOYSA-N
MW239.31 g/mol
LogP0.79
Rot. Bonds5

About 3-(4-fluoropiperidin-1-yl)propyl methanesulfonate

3-(4-fluoropiperidin-1-yl)propyl methanesulfonate (PubChem CID 90288942) has the molecular formula C9H18FNO3S and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-(4-fluoropiperidin-1-yl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(4-fluoropiperidin-1-yl)propyl methanesulfonate
PubChem CID90288942
Molecular FormulaC9H18FNO3S
Molecular Weight239.31 g/mol
Exact Mass239.10
IUPAC Name3-(4-fluoropiperidin-1-yl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCN1CCC(F)CC1
InChIInChI=1S/C9H18FNO3S/c1-15(12,13)14-8-2-5-11-6-3-9(10)4-7-11/h9H,2-8H2,1H3
InChIKeyTXZMNJRZOSZLEH-UHFFFAOYSA-N
XLogP0.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.79
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'}

Analyze 3-(4-fluoropiperidin-1-yl)propyl 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 3-(4-fluoropiperidin-1-yl)propyl methanesulfonate?
The IUPAC name of 3-(4-fluoropiperidin-1-yl)propyl methanesulfonate (CID 90288942) is 3-(4-fluoropiperidin-1-yl)propyl methanesulfonate.
What is the SMILES notation for 3-(4-fluoropiperidin-1-yl)propyl methanesulfonate?
The canonical SMILES for 3-(4-fluoropiperidin-1-yl)propyl methanesulfonate is CS(=O)(=O)OCCCN1CCC(F)CC1.
What is the InChIKey of 3-(4-fluoropiperidin-1-yl)propyl methanesulfonate?
The InChIKey is TXZMNJRZOSZLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO3S/c1-15(12,13)14-8-2-5-11-6-3-9(10)4-7-11/h9H,2-8H2,1H3.
What are the key properties of 3-(4-fluoropiperidin-1-yl)propyl methanesulfonate?
3-(4-fluoropiperidin-1-yl)propyl methanesulfonate has a molecular weight of 239.31 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoropiperidin-1-yl)propyl methanesulfonate is sourced from PubChem (CID 90288942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).