methyl (E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate

C9H13N3O3 — CID 106419643

IUPACmethyl (E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCCc1nc(C)no1
InChIInChI=1S/C9H13N3O3/c1-7-11-8(15-12-7)3-5-10-6-4-9(13)14-2/h4,6,10H,3,5H2,1-2H3/b6-4+
InChIKeyOTSBJGZLQDEEGA-GQCTYLIASA-N
MW211.22 g/mol
LogP0.20
Rot. Bonds5

About methyl (E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate

methyl (E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate (PubChem CID 106419643) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl (E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate
PubChem CID106419643
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Namemethyl (E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCCc1nc(C)no1
InChIInChI=1S/C9H13N3O3/c1-7-11-8(15-12-7)3-5-10-6-4-9(13)14-2/h4,6,10H,3,5H2,1-2H3/b6-4+
InChIKeyOTSBJGZLQDEEGA-GQCTYLIASA-N
XLogP0.20
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 ≤ 50.20
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

methyl (E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoate
CID 103241462
Methyl 2-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoate
CID 103728205
methyl (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate
CID 106401636
methyl (E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate
CID 106401886
methyl (E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate
CID 106402022
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
methyl (E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate
CID 106419574
(E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid
CID 106419594
Ethyl 2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]prop-2-enoate
CID 106419605
Methyl 2-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
CID 106419663
(E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid
CID 106419702

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate (CID 106419643) is methyl (E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate is COC(=O)/C=C/NCCc1nc(C)no1.
What is the InChIKey of methyl (E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate?
The InChIKey is OTSBJGZLQDEEGA-GQCTYLIASA-N. The full InChI is InChI=1S/C9H13N3O3/c1-7-11-8(15-12-7)3-5-10-6-4-9(13)14-2/h4,6,10H,3,5H2,1-2H3/b6-4+.
What are the key properties of methyl (E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate?
methyl (E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate has a molecular weight of 211.22 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate is sourced from PubChem (CID 106419643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).