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

C8H11N3O3 — CID 106402022

IUPACmethyl (E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCCc1ncon1
InChIInChI=1S/C8H11N3O3/c1-13-8(12)3-5-9-4-2-7-10-6-14-11-7/h3,5-6,9H,2,4H2,1H3/b5-3+
InChIKeyPBPZTSDBPOTKTL-HWKANZROSA-N
MW197.19 g/mol
LogP-0.11
Rot. Bonds5

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

methyl (E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate (PubChem CID 106402022) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl (E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate
PubChem CID106402022
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Namemethyl (E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCCc1ncon1
InChIInChI=1S/C8H11N3O3/c1-13-8(12)3-5-9-4-2-7-10-6-14-11-7/h3,5-6,9H,2,4H2,1H3/b5-3+
InChIKeyPBPZTSDBPOTKTL-HWKANZROSA-N
XLogP-0.11
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.11
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-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoate
CID 106400493
methyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate
CID 106401759
methyl (E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate
CID 106401886
Methyl 2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoate
CID 106402044
(E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid
CID 106402062
methyl (E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate
CID 106419574
methyl (E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate
CID 106419643

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate (CID 106402022) is methyl (E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate is COC(=O)/C=C/NCCc1ncon1.
What is the InChIKey of methyl (E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate?
The InChIKey is PBPZTSDBPOTKTL-HWKANZROSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-13-8(12)3-5-9-4-2-7-10-6-14-11-7/h3,5-6,9H,2,4H2,1H3/b5-3+.
What are the key properties of methyl (E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate?
methyl (E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate has a molecular weight of 197.19 g/mol, XLogP of -0.11, 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-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoate is sourced from PubChem (CID 106402022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).