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

C11H17N3O3 — CID 106401727

IUPACmethyl 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
SMILESCCC(=CCNCc1noc(C)n1)C(=O)OC
InChIInChI=1S/C11H17N3O3/c1-4-9(11(15)16-3)5-6-12-7-10-13-8(2)17-14-10/h5,12H,4,6-7H2,1-3H3
InChIKeyFWEBLISMTOOYKU-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.98
Rot. Bonds6

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

methyl 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate (PubChem CID 106401727) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
PubChem CID106401727
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Namemethyl 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
SMILESCCC(=CCNCc1noc(C)n1)C(=O)OC
InChIInChI=1S/C11H17N3O3/c1-4-9(11(15)16-3)5-6-12-7-10-13-8(2)17-14-10/h5,12H,4,6-7H2,1-3H3
InChIKeyFWEBLISMTOOYKU-UHFFFAOYSA-N
XLogP0.98
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.98
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'}

Analyze methyl 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate with MolForge

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Related Compounds

Methyl 2-ethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoate
CID 103241427
2-Ethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241442
Methyl 2-methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoate
CID 103241489
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
2-Ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
CID 106401634
Methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
CID 106401657
2-Methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
CID 106401729
2-Ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401756
Methyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
CID 106401784
Methyl 2-ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
CID 106401856
Methyl 2-ethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
CID 106401983

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate (CID 106401727) is methyl 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate is CCC(=CCNCc1noc(C)n1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate?
The InChIKey is FWEBLISMTOOYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-4-9(11(15)16-3)5-6-12-7-10-13-8(2)17-14-10/h5,12H,4,6-7H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate?
methyl 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate has a molecular weight of 239.27 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate is sourced from PubChem (CID 106401727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).