tert-butyl (3R)-3-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butanoate

C17H19F3N2O4 — CID 152900429

IUPACtert-butyl (3R)-3-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)c1nc(-c2ccccc2OC(F)(F)F)no1
InChIInChI=1S/C17H19F3N2O4/c1-10(9-13(23)25-16(2,3)4)15-21-14(22-26-15)11-7-5-6-8-12(11)24-17(18,19)20/h5-8,10H,9H2,1-4H3/t10-/m1/s1
InChIKeyUFFRYPJRHJOTNW-SNVBAGLBSA-N
MW372.34 g/mol
LogP4.47
Rot. Bonds5

About tert-butyl (3R)-3-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butanoate

tert-butyl (3R)-3-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 152900429) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID152900429
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Nametert-butyl (3R)-3-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)c1nc(-c2ccccc2OC(F)(F)F)no1
InChIInChI=1S/C17H19F3N2O4/c1-10(9-13(23)25-16(2,3)4)15-21-14(22-26-15)11-7-5-6-8-12(11)24-17(18,19)20/h5-8,10H,9H2,1-4H3/t10-/m1/s1
InChIKeyUFFRYPJRHJOTNW-SNVBAGLBSA-N
XLogP4.47
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 170553351
5-chloro-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 54883856
2-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]acetic acid
CID 23010388
2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 175481308
(2S)-2-amino-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 119817224
[5-methyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl] acetate
CID 175279893
4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685789
[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate
CID 175925571
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63346270
[2-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl] 2,2,2-trifluoroacetate
CID 142693144
1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 56810229
methyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 67070965

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of tert-butyl (3R)-3-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butanoate (CID 152900429) is tert-butyl (3R)-3-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for tert-butyl (3R)-3-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for tert-butyl (3R)-3-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butanoate is C[C@H](CC(=O)OC(C)(C)C)c1nc(-c2ccccc2OC(F)(F)F)no1.
What is the InChIKey of tert-butyl (3R)-3-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is UFFRYPJRHJOTNW-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H19F3N2O4/c1-10(9-13(23)25-16(2,3)4)15-21-14(22-26-15)11-7-5-6-8-12(11)24-17(18,19)20/h5-8,10H,9H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butanoate?
tert-butyl (3R)-3-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 372.34 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 152900429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).