methyl 2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate

C10H17N3O3 — CID 106416098

IUPACmethyl 2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate
SMILESCOC(=O)C(C)CNCCc1noc(C)n1
InChIInChI=1S/C10H17N3O3/c1-7(10(14)15-3)6-11-5-4-9-12-8(2)16-13-9/h7,11H,4-6H2,1-3H3
InChIKeyJJXKGCPHQATAPO-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.32
Rot. Bonds6

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

methyl 2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate (PubChem CID 106416098) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl 2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate
PubChem CID106416098
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Namemethyl 2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate
SMILESCOC(=O)C(C)CNCCc1noc(C)n1
InChIInChI=1S/C10H17N3O3/c1-7(10(14)15-3)6-11-5-4-9-12-8(2)16-13-9/h7,11H,4-6H2,1-3H3
InChIKeyJJXKGCPHQATAPO-UHFFFAOYSA-N
XLogP0.32
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate?
The IUPAC name of methyl 2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate (CID 106416098) is methyl 2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate is COC(=O)C(C)CNCCc1noc(C)n1.
What is the InChIKey of methyl 2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate?
The InChIKey is JJXKGCPHQATAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-7(10(14)15-3)6-11-5-4-9-12-8(2)16-13-9/h7,11H,4-6H2,1-3H3.
What are the key properties of methyl 2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate?
methyl 2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate has a molecular weight of 227.26 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate is sourced from PubChem (CID 106416098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).