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

C11H17N3O3 — CID 106401983

IUPACmethyl 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
SMILESCCC(=CCNCCc1ncno1)C(=O)OC
InChIInChI=1S/C11H17N3O3/c1-3-9(11(15)16-2)4-6-12-7-5-10-13-8-14-17-10/h4,8,12H,3,5-7H2,1-2H3
InChIKeyIMWDURDWCZPEHJ-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.71
Rot. Bonds7

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

methyl 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate (PubChem CID 106401983) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
PubChem CID106401983
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Namemethyl 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
SMILESCCC(=CCNCCc1ncno1)C(=O)OC
InChIInChI=1S/C11H17N3O3/c1-3-9(11(15)16-2)4-6-12-7-5-10-13-8-14-17-10/h4,8,12H,3,5-7H2,1-2H3
InChIKeyIMWDURDWCZPEHJ-UHFFFAOYSA-N
XLogP0.71
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 ≤ 50.71
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-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
CID 106399665
Methyl 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
CID 106401727
2-Ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
CID 106401883
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
3-Methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
CID 106401980
2-Methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
CID 106401985
Methyl 2-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoate
CID 106402095
Methyl 2-ethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoate
CID 106419623
Methyl 2-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
CID 106419663
Methyl 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
CID 114186506

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate (CID 106401983) is methyl 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate is CCC(=CCNCCc1ncno1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate?
The InChIKey is IMWDURDWCZPEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-9(11(15)16-2)4-6-12-7-5-10-13-8-14-17-10/h4,8,12H,3,5-7H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate?
methyl 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate has a molecular weight of 239.27 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate is sourced from PubChem (CID 106401983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).