ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate

C9H13N3O3 — CID 106398696

IUPACethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1ncon1
InChIInChI=1S/C9H13N3O3/c1-2-14-9(13)4-3-5-10-6-8-11-7-15-12-8/h3-4,7,10H,2,5-6H2,1H3/b4-3+
InChIKeyCGRAWVGBSPOBOY-ONEGZZNKSA-N
MW211.22 g/mol
LogP0.28
Rot. Bonds6

About ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate

ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate (PubChem CID 106398696) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
PubChem CID106398696
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Nameethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1ncon1
InChIInChI=1S/C9H13N3O3/c1-2-14-9(13)4-3-5-10-6-8-11-7-15-12-8/h3-4,7,10H,2,5-6H2,1H3/b4-3+
InChIKeyCGRAWVGBSPOBOY-ONEGZZNKSA-N
XLogP0.28
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.28
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
(E)-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-enamide
CID 106395515
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-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
methyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate
CID 106401759
Methyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
CID 106401784
Ethyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]prop-2-enoate
CID 106401832
(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401837
3-Methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401851
Methyl 2-ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
CID 106401856
2-Methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401858

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate (CID 106398696) is ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate is CCOC(=O)/C=C/CNCc1ncon1.
What is the InChIKey of ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate?
The InChIKey is CGRAWVGBSPOBOY-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-2-14-9(13)4-3-5-10-6-8-11-7-15-12-8/h3-4,7,10H,2,5-6H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate?
ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate has a molecular weight of 211.22 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate is sourced from PubChem (CID 106398696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).