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

C10H15N3O3 — CID 106398016

IUPACethyl (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1noc(C)n1
InChIInChI=1S/C10H15N3O3/c1-3-15-10(14)5-4-6-11-7-9-12-8(2)16-13-9/h4-5,11H,3,6-7H2,1-2H3/b5-4+
InChIKeyXMHSMWMIYMZJDF-SNAWJCMRSA-N
MW225.25 g/mol
LogP0.59
Rot. Bonds6

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

ethyl (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate (PubChem CID 106398016) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is ethyl (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
PubChem CID106398016
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Nameethyl (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1noc(C)n1
InChIInChI=1S/C10H15N3O3/c1-3-15-10(14)5-4-6-11-7-9-12-8(2)16-13-9/h4-5,11H,3,6-7H2,1-2H3/b5-4+
InChIKeyXMHSMWMIYMZJDF-SNAWJCMRSA-N
XLogP0.59
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.59
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)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoate
CID 83764618
ethyl (E)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)prop-2-enoate
CID 168261916
ethyl (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoate
CID 80547250
(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241421
Methyl 2-methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoate
CID 103241489
(E)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]but-2-enamide
CID 103681391
Methyl 2-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoate
CID 103728205
(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 106394574
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 (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate
CID 106401636
Methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
CID 106401657

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate (CID 106398016) is ethyl (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate is CCOC(=O)/C=C/CNCc1noc(C)n1.
What is the InChIKey of ethyl (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate?
The InChIKey is XMHSMWMIYMZJDF-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-3-15-10(14)5-4-6-11-7-9-12-8(2)16-13-9/h4-5,11H,3,6-7H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate?
ethyl (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate has a molecular weight of 225.25 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate is sourced from PubChem (CID 106398016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).