(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate

C15H15N3O3 — CID 31530709

IUPAC(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate
SMILESCC(C)(C)c1noc(COC(=O)c2cccc(C#N)c2)n1
InChIInChI=1S/C15H15N3O3/c1-15(2,3)14-17-12(21-18-14)9-20-13(19)11-6-4-5-10(7-11)8-16/h4-7H,9H2,1-3H3
InChIKeyQSOXYBNKHPFYEH-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.60
Rot. Bonds3

About (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate

(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate (PubChem CID 31530709) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate.

Molecular Properties

Compound Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate
PubChem CID31530709
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate
SMILESCC(C)(C)c1noc(COC(=O)c2cccc(C#N)c2)n1
InChIInChI=1S/C15H15N3O3/c1-15(2,3)14-17-12(21-18-14)9-20-13(19)11-6-4-5-10(7-11)8-16/h4-7H,9H2,1-3H3
InChIKeyQSOXYBNKHPFYEH-UHFFFAOYSA-N
XLogP2.60
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
CID 55555943
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate
CID 60518657
propyl 3-cyanobenzoate
CID 43389575
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide
CID 38496583
3-cyanopropyl 3-cyanobenzoate
CID 46573563
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate
CID 55539427
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyanobenzoate
CID 8018261
(2-fluorophenyl)methyl 3-cyanobenzoate
CID 2626137
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55544502
4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile
CID 113233887
benzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate
CID 10697536
3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]benzonitrile
CID 69026897

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate?
The IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate (CID 31530709) is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate.
What is the SMILES notation for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate?
The canonical SMILES for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate is CC(C)(C)c1noc(COC(=O)c2cccc(C#N)c2)n1.
What is the InChIKey of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate?
The InChIKey is QSOXYBNKHPFYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-15(2,3)14-17-12(21-18-14)9-20-13(19)11-6-4-5-10(7-11)8-16/h4-7H,9H2,1-3H3.
What are the key properties of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate?
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate has a molecular weight of 285.30 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate is sourced from PubChem (CID 31530709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).