ethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate

C9H13N3O3 — CID 112631677

IUPACethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate
SMILESC=CCC(N)c1nc(C(=O)OCC)no1
InChIInChI=1S/C9H13N3O3/c1-3-5-6(10)8-11-7(12-15-8)9(13)14-4-2/h3,6H,1,4-5,10H2,2H3
InChIKeyYUWFWLQAMGETAH-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.82
Rot. Bonds5

About ethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate

ethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 112631677) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID112631677
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Nameethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate
SMILESC=CCC(N)c1nc(C(=O)OCC)no1
InChIInChI=1S/C9H13N3O3/c1-3-5-6(10)8-11-7(12-15-8)9(13)14-4-2/h3,6H,1,4-5,10H2,2H3
InChIKeyYUWFWLQAMGETAH-UHFFFAOYSA-N
XLogP0.82
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate
CID 104915929
ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate
CID 104909597
ethyl 5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate
CID 104909596
ethyl 5-[(1R)-1-amino-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate
CID 104899651
ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631682
ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 112631699
ethyl 5-(3-amino-1-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate
CID 107837243
ethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate
CID 104898772
ethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate
CID 115970588
ethyl 5-(4-methoxybutan-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 165485135
ethyl 5-pyridin-4-yl-1,2,4-oxadiazole-3-carboxylate
CID 19959194
1-(5-methyl-1,3,4-oxadiazol-2-yl)but-3-en-1-amine
CID 130150283

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate (CID 112631677) is ethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate is C=CCC(N)c1nc(C(=O)OCC)no1.
What is the InChIKey of ethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is YUWFWLQAMGETAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-3-5-6(10)8-11-7(12-15-8)9(13)14-4-2/h3,6H,1,4-5,10H2,2H3.
What are the key properties of ethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 112631677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).