ethyl (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate

C11H17N3O3 — CID 106416478

IUPACethyl (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCc1nc(C)no1
InChIInChI=1S/C11H17N3O3/c1-3-16-11(15)5-4-7-12-8-6-10-13-9(2)14-17-10/h4-5,12H,3,6-8H2,1-2H3/b5-4+
InChIKeyGTVLQCMYGVGGNF-SNAWJCMRSA-N
MW239.27 g/mol
LogP0.63
Rot. Bonds7

About ethyl (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate

ethyl (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate (PubChem CID 106416478) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
PubChem CID106416478
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nameethyl (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCc1nc(C)no1
InChIInChI=1S/C11H17N3O3/c1-3-16-11(15)5-4-7-12-8-6-10-13-9(2)14-17-10/h4-5,12H,3,6-8H2,1-2H3/b5-4+
InChIKeyGTVLQCMYGVGGNF-SNAWJCMRSA-N
XLogP0.63
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoate
CID 80547250
Methyl 2-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoate
CID 103728205
ethyl (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
CID 106398016
ethyl (E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
CID 106399665
ethyl (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoate
CID 106400493
Methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
CID 106401657
Ethyl 2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoate
CID 106401702
Methyl 2-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
CID 106401908
(E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106414709
ethyl (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoate
CID 106415886
methyl (E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate
CID 106419574
Ethyl 2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate
CID 106419605

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate (CID 106416478) is ethyl (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate is CCOC(=O)/C=C/CNCCc1nc(C)no1.
What is the InChIKey of ethyl (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate?
The InChIKey is GTVLQCMYGVGGNF-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-16-11(15)5-4-7-12-8-6-10-13-9(2)14-17-10/h4-5,12H,3,6-8H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate?
ethyl (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate has a molecular weight of 239.27 g/mol, XLogP of 0.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate is sourced from PubChem (CID 106416478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).