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

C18H20F3N3O3 — CID 154660611

IUPACtert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate
SMILESCc1ccc(-c2noc(C3CN(C(=O)OC(C)(C)C)C3)n2)cc1C(F)(F)F
InChIInChI=1S/C18H20F3N3O3/c1-10-5-6-11(7-13(10)18(19,20)21)14-22-15(27-23-14)12-8-24(9-12)16(25)26-17(2,3)4/h5-7,12H,8-9H2,1-4H3
InChIKeyMGPUNTVQNMHRSW-UHFFFAOYSA-N
MW383.37 g/mol
LogP4.40
Rot. Bonds2

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

tert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate (PubChem CID 154660611) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate
PubChem CID154660611
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Nametert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate
SMILESCc1ccc(-c2noc(C3CN(C(=O)OC(C)(C)C)C3)n2)cc1C(F)(F)F
InChIInChI=1S/C18H20F3N3O3/c1-10-5-6-11(7-13(10)18(19,20)21)14-22-15(27-23-14)12-8-24(9-12)16(25)26-17(2,3)4/h5-7,12H,8-9H2,1-4H3
InChIKeyMGPUNTVQNMHRSW-UHFFFAOYSA-N
XLogP4.40
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 66618481
tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618671
tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 24803442
tert-butyl 4-[3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134478013
tert-butyl N-[[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]carbamate
CID 137253913
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[3-[3-[4-nonyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methylidene]carbamate
CID 154661112
tert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate
CID 146461746
1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121095594
tert-butyl 3-[3-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618105
tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 154660982
tert-butyl 4-[3-(1-methylimidazo[1,5-a]pyridin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 142337967
tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate (CID 154660611) is tert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate is Cc1ccc(-c2noc(C3CN(C(=O)OC(C)(C)C)C3)n2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate?
The InChIKey is MGPUNTVQNMHRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-10-5-6-11(7-13(10)18(19,20)21)14-22-15(27-23-14)12-8-24(9-12)16(25)26-17(2,3)4/h5-7,12H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate has a molecular weight of 383.37 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate is sourced from PubChem (CID 154660611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).