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

C10H15N3O3 — CID 106399665

IUPACethyl (E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCc1ncno1
InChIInChI=1S/C10H15N3O3/c1-2-15-10(14)4-3-6-11-7-5-9-12-8-13-16-9/h3-4,8,11H,2,5-7H2,1H3/b4-3+
InChIKeyTXDYWGFDCWLDKI-ONEGZZNKSA-N
MW225.25 g/mol
LogP0.32
Rot. Bonds7

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

ethyl (E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate (PubChem CID 106399665) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is ethyl (E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
PubChem CID106399665
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Nameethyl (E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCc1ncno1
InChIInChI=1S/C10H15N3O3/c1-2-15-10(14)4-3-6-11-7-5-9-12-8-13-16-9/h3-4,8,11H,2,5-7H2,1H3/b4-3+
InChIKeyTXDYWGFDCWLDKI-ONEGZZNKSA-N
XLogP0.32
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.32
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

(E)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]but-2-enamide
CID 103744070
(E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394702
ethyl (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoate
CID 106400493
methyl (E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate
CID 106401886
Methyl 2-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
CID 106401908
Ethyl 2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]prop-2-enoate
CID 106401959
(E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
CID 106401965
3-Methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
CID 106401980
Methyl 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
CID 106401983
2-Methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
CID 106401985
ethyl (E)-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoate
CID 106415886
ethyl (E)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
CID 106416478

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate (CID 106399665) is ethyl (E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate is CCOC(=O)/C=C/CNCCc1ncno1.
What is the InChIKey of ethyl (E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate?
The InChIKey is TXDYWGFDCWLDKI-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-2-15-10(14)4-3-6-11-7-5-9-12-8-13-16-9/h3-4,8,11H,2,5-7H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate?
ethyl (E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate has a molecular weight of 225.25 g/mol, XLogP of 0.32, 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-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate is sourced from PubChem (CID 106399665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).