tert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate

C17H18F3N3O4 — CID 146461746

IUPACtert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C17H18F3N3O4/c1-16(2,3)26-15(24)23-8-12(9-23)25-11-6-4-10(5-7-11)13-21-14(27-22-13)17(18,19)20/h4-7,12H,8-9H2,1-3H3
InChIKeyHQGLJIWOTVTILT-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate

tert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate (PubChem CID 146461746) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate
PubChem CID146461746
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Nametert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C17H18F3N3O4/c1-16(2,3)26-15(24)23-8-12(9-23)25-11-6-4-10(5-7-11)13-21-14(27-22-13)17(18,19)20/h4-7,12H,8-9H2,1-3H3
InChIKeyHQGLJIWOTVTILT-UHFFFAOYSA-N
XLogP3.75
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-1-carboxylate
CID 151701098
1-[4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone
CID 156780426
4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidine-1-carboxylic acid
CID 146461655
pyrimidin-5-yl-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]methanone
CID 146461674
tert-butyl 4-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 138489818
(2-fluorophenyl)-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]methanone
CID 146461668
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 156903080
3-[4-[1-(benzenesulfonyl)azetidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461714
2,2-dimethyl-1-[(3S)-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]propan-1-one
CID 156780383
[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] morpholine-4-carboxylate
CID 129295205
tert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate
CID 154660611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate (CID 146461746) is tert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate?
The InChIKey is HQGLJIWOTVTILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-16(2,3)26-15(24)23-8-12(9-23)25-11-6-4-10(5-7-11)13-21-14(27-22-13)17(18,19)20/h4-7,12H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate?
tert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate has a molecular weight of 385.34 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate is sourced from PubChem (CID 146461746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).