ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate

C16H20N2O3 — CID 79481020

IUPACethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(c1nc(-c2ccccc2C)no1)C(C)C
InChIInChI=1S/C16H20N2O3/c1-5-20-16(19)13(10(2)3)15-17-14(18-21-15)12-9-7-6-8-11(12)4/h6-10,13H,5H2,1-4H3
InChIKeyCRDZTMMSGQEYMJ-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.35
Rot. Bonds5

About ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate

ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 79481020) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID79481020
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(c1nc(-c2ccccc2C)no1)C(C)C
InChIInChI=1S/C16H20N2O3/c1-5-20-16(19)13(10(2)3)15-17-14(18-21-15)12-9-7-6-8-11(12)4/h6-10,13H,5H2,1-4H3
InChIKeyCRDZTMMSGQEYMJ-UHFFFAOYSA-N
XLogP3.35
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate
CID 79475145
ethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 104798263
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63347498
(2R)-2-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylbutanamide
CID 97095296
5-(diethoxymethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 63773018
ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate
CID 79481197
(1S)-2,2-dimethyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93057373
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 103084052
3-[methyl-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propanoic acid
CID 119912223
4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344972
5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 95904217
2-methyl-N-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,3-thiazole-4-carboxamide
CID 131905398

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate (CID 79481020) is ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(c1nc(-c2ccccc2C)no1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is CRDZTMMSGQEYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-5-20-16(19)13(10(2)3)15-17-14(18-21-15)12-9-7-6-8-11(12)4/h6-10,13H,5H2,1-4H3.
What are the key properties of ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 288.35 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 79481020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).