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

C9H15N3O4 — CID 106400400

IUPACmethyl 2-hydroxy-2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propanoate
SMILESCOC(=O)C(C)(O)CNCCc1ncon1
InChIInChI=1S/C9H15N3O4/c1-9(14,8(13)15-2)5-10-4-3-7-11-6-16-12-7/h6,10,14H,3-5H2,1-2H3
InChIKeyMBOHBZBSXVPZED-UHFFFAOYSA-N
MW229.24 g/mol
LogP-0.87
Rot. Bonds6

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

methyl 2-hydroxy-2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propanoate (PubChem CID 106400400) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propanoate
PubChem CID106400400
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Namemethyl 2-hydroxy-2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propanoate
SMILESCOC(=O)C(C)(O)CNCCc1ncon1
InChIInChI=1S/C9H15N3O4/c1-9(14,8(13)15-2)5-10-4-3-7-11-6-16-12-7/h6,10,14H,3-5H2,1-2H3
InChIKeyMBOHBZBSXVPZED-UHFFFAOYSA-N
XLogP-0.87
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxy-2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propanoate?
The IUPAC name of methyl 2-hydroxy-2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propanoate (CID 106400400) is methyl 2-hydroxy-2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propanoate?
The canonical SMILES for methyl 2-hydroxy-2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propanoate is COC(=O)C(C)(O)CNCCc1ncon1.
What is the InChIKey of methyl 2-hydroxy-2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propanoate?
The InChIKey is MBOHBZBSXVPZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-9(14,8(13)15-2)5-10-4-3-7-11-6-16-12-7/h6,10,14H,3-5H2,1-2H3.
What are the key properties of methyl 2-hydroxy-2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propanoate?
methyl 2-hydroxy-2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propanoate has a molecular weight of 229.24 g/mol, XLogP of -0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propanoate is sourced from PubChem (CID 106400400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).