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

C16H20N2O3 — CID 79482945

IUPACethyl 2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1nc(Cc2ccccc2C)no1
InChIInChI=1S/C16H20N2O3/c1-5-20-15(19)16(3,4)14-17-13(18-21-14)10-12-9-7-6-8-11(12)2/h6-9H,5,10H2,1-4H3
InChIKeyJJHNHDVKUMGQDH-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.81
Rot. Bonds5

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

ethyl 2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 79482945) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID79482945
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl 2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1nc(Cc2ccccc2C)no1
InChIInChI=1S/C16H20N2O3/c1-5-20-15(19)16(3,4)14-17-13(18-21-14)10-12-9-7-6-8-11(12)2/h6-9H,5,10H2,1-4H3
InChIKeyJJHNHDVKUMGQDH-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-2-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79471489
2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 113308031
ethyl 2-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 79472010
ethyl 2-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 79472137
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344884
3,3-dimethyl-1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349339
3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 55201821
ethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 79472004
methyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate
CID 96563554
3-ethyl-5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91906883
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63349292
5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
CID 62596855

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate (CID 79482945) is ethyl 2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate is CCOC(=O)C(C)(C)c1nc(Cc2ccccc2C)no1.
What is the InChIKey of ethyl 2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is JJHNHDVKUMGQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-5-20-15(19)16(3,4)14-17-13(18-21-14)10-12-9-7-6-8-11(12)2/h6-9H,5,10H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
ethyl 2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 288.35 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 79482945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).