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

C8H11N3O3 — CID 106401636

IUPACmethyl (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCc1noc(C)n1
InChIInChI=1S/C8H11N3O3/c1-6-10-7(11-14-6)5-9-4-3-8(12)13-2/h3-4,9H,5H2,1-2H3/b4-3+
InChIKeyBYURIJBQCYOMCA-ONEGZZNKSA-N
MW197.19 g/mol
LogP0.15
Rot. Bonds4

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

methyl (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate (PubChem CID 106401636) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate
PubChem CID106401636
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Namemethyl (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCc1noc(C)n1
InChIInChI=1S/C8H11N3O3/c1-6-10-7(11-14-6)5-9-4-3-8(12)13-2/h3-4,9H,5H2,1-2H3/b4-3+
InChIKeyBYURIJBQCYOMCA-ONEGZZNKSA-N
XLogP0.15
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
(E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoic acid
CID 103241473
ethyl (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
CID 106398016
Methyl 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoate
CID 106401657
(E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoic acid
CID 106401685
methyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate
CID 106401759
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
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-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate (CID 106401636) is methyl (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate is COC(=O)/C=C/NCc1noc(C)n1.
What is the InChIKey of methyl (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate?
The InChIKey is BYURIJBQCYOMCA-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-6-10-7(11-14-6)5-9-4-3-8(12)13-2/h3-4,9H,5H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate?
methyl (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate has a molecular weight of 197.19 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate is sourced from PubChem (CID 106401636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).