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

C9H13N3O3 — CID 106401784

IUPACmethyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
SMILESCOC(=O)C(C)=CCNCc1ncon1
InChIInChI=1S/C9H13N3O3/c1-7(9(13)14-2)3-4-10-5-8-11-6-15-12-8/h3,6,10H,4-5H2,1-2H3
InChIKeyFQGFDGJCJQRTMY-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.28
Rot. Bonds5

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

methyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate (PubChem CID 106401784) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
PubChem CID106401784
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Namemethyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
SMILESCOC(=O)C(C)=CCNCc1ncon1
InChIInChI=1S/C9H13N3O3/c1-7(9(13)14-2)3-4-10-5-8-11-6-15-12-8/h3,6,10H,4-5H2,1-2H3
InChIKeyFQGFDGJCJQRTMY-UHFFFAOYSA-N
XLogP0.28
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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

[3-(1,2,4-Oxadiazol-3-ylmethylamino)-3-oxopropyl] 2-methylprop-2-enoate
CID 178076792
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
ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
CID 106398696
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 2-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
CID 106401727
2-Ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401756
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate (CID 106401784) is methyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate is COC(=O)C(C)=CCNCc1ncon1.
What is the InChIKey of methyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate?
The InChIKey is FQGFDGJCJQRTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-7(9(13)14-2)3-4-10-5-8-11-6-15-12-8/h3,6,10H,4-5H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate?
methyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate has a molecular weight of 211.22 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate is sourced from PubChem (CID 106401784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).