ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate

C16H20N2O3 — CID 79481197

IUPACethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate
SMILESCCOC(=O)C(c1nc(Cc2ccccc2)no1)C(C)C
InChIInChI=1S/C16H20N2O3/c1-4-20-16(19)14(11(2)3)15-17-13(18-21-15)10-12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3
InChIKeyBKBZLVCFUZLVAJ-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.96
Rot. Bonds6

About ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate

ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate (PubChem CID 79481197) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate
PubChem CID79481197
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate
SMILESCCOC(=O)C(c1nc(Cc2ccccc2)no1)C(C)C
InChIInChI=1S/C16H20N2O3/c1-4-20-16(19)14(11(2)3)15-17-13(18-21-15)10-12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3
InChIKeyBKBZLVCFUZLVAJ-UHFFFAOYSA-N
XLogP2.96
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63345504
ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79481020
ethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79474742
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid
CID 103500383
ethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate
CID 79475145
2-amino-N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pentanamide
CID 119344382
2-amino-N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylpropanamide
CID 119344366
ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79481675
[3-amino-3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]carbamic acid
CID 138689155
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpentan-3-amine
CID 55221452
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-ethylbutan-2-amine
CID 63347609
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol
CID 63744232

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate (CID 79481197) is ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate is CCOC(=O)C(c1nc(Cc2ccccc2)no1)C(C)C.
What is the InChIKey of ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate?
The InChIKey is BKBZLVCFUZLVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-20-16(19)14(11(2)3)15-17-13(18-21-15)10-12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3.
What are the key properties of ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate?
ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate has a molecular weight of 288.35 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate is sourced from PubChem (CID 79481197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).