(5-phenyl-1,2,4-oxadiazol-3-yl)methyl 2,2-dimethylpropanoate

C14H16N2O3 — CID 2726649

IUPAC(5-phenyl-1,2,4-oxadiazol-3-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1noc(-c2ccccc2)n1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)13(17)18-9-11-15-12(19-16-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyAIQNNGFYGVAQEE-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.83
Rot. Bonds3

About (5-phenyl-1,2,4-oxadiazol-3-yl)methyl 2,2-dimethylpropanoate

(5-phenyl-1,2,4-oxadiazol-3-yl)methyl 2,2-dimethylpropanoate (PubChem CID 2726649) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (5-phenyl-1,2,4-oxadiazol-3-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(5-phenyl-1,2,4-oxadiazol-3-yl)methyl 2,2-dimethylpropanoate
PubChem CID2726649
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(5-phenyl-1,2,4-oxadiazol-3-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1noc(-c2ccccc2)n1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)13(17)18-9-11-15-12(19-16-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyAIQNNGFYGVAQEE-UHFFFAOYSA-N
XLogP2.83
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,2,4-oxadiazol-3-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (5-phenyl-1,2,4-oxadiazol-3-yl)methyl 2,2-dimethylpropanoate (CID 2726649) is (5-phenyl-1,2,4-oxadiazol-3-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (5-phenyl-1,2,4-oxadiazol-3-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (5-phenyl-1,2,4-oxadiazol-3-yl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1noc(-c2ccccc2)n1.
What is the InChIKey of (5-phenyl-1,2,4-oxadiazol-3-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is AIQNNGFYGVAQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,3)13(17)18-9-11-15-12(19-16-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of (5-phenyl-1,2,4-oxadiazol-3-yl)methyl 2,2-dimethylpropanoate?
(5-phenyl-1,2,4-oxadiazol-3-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 260.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,2,4-oxadiazol-3-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 2726649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).