tert-butyl 4-((4-aMino-2-fluorophenoxy)Methyl)piperidine-1-carboxylate
Names and Identifiers of 1000053-44-0
CAS Number |
1000053-44-0 |
|---|---|
MDL Number |
MFCD17014215 |
IUPAC Name |
tert-butyl 4-[(4-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate |
InChI |
InChI=1S/C17H25FN2O3/c1-17(2,3)23-16(21)20-8-6-12(7-9-20)11-22-15-5-4-13(19)10-14(15)18/h4-5,10,12H,6-9,11,19H2,1-3H3 |
InChIKey |
KLQVHGZWTWPUEG-UHFFFAOYSA-N |
Canonical SMILES |
CC(C)(C)OC(=O)N1CCC(COC2=CC=C(N)C=C2F)CC1 |
UNSPSC Code |
12352100 |
Physical and chemical properties of 1000053-44-0
Acidity coefficient |
4.16±0.10(Predicted) |
|---|---|
Boiling Point |
452.2±25.0 °C(Predicted) |
Density |
1.155±0.06 g/cm3(Predicted) |
Exact Mass |
324.18500 |
LogP |
3.95290 |
Molecular Formula |
C17H25FN2O3 |
Molecular Weight |
324.39000 |
PSA |
64.79000 |
Safety Information of 1000053-44-0
Applications of 1000053-44-0
Tert-butyl 4-((4-amino-2-fluorophenoxy)methyl)piperidine-1-carboxylate has several applications:
- Medicinal Chemistry: It serves as a lead compound for developing new drugs targeting neurological disorders due to its ability to cross the blood-brain barrier.
- PROTAC Development: The compound is utilized as a semi-flexible linker in the development of Proteolysis Targeting Chimeras (PROTACs), which are innovative therapeutic agents designed to degrade specific proteins within cells.
Interaction Studies of 1000053-44-0
Studies on the interactions of this compound with various biological targets have revealed its potential as an inhibitor for certain cytochrome P450 enzymes. This characteristic is crucial for understanding drug-drug interactions and optimizing therapeutic regimens involving this compound. Additionally, its moderate solubility suggests that formulation strategies may be necessary to enhance bioavailability in clinical settings.
Biological Activity of 1000053-44-0
This compound exhibits notable biological activities, particularly as a potential pharmaceutical agent. It has been identified as a substrate for various cytochrome P450 enzymes, indicating its relevance in drug metabolism. Specifically, it inhibits CYP2C19 and CYP2C9, which are critical for the metabolism of many drugs. Additionally, its structure suggests potential applications in targeting specific biological pathways due to the presence of the amino and fluorinated groups.