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

C9H15N3O4 — CID 104644064

IUPACmethyl 2-hydroxy-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate
SMILESCOC(=O)C(C)(O)CNCc1nc(C)no1
InChIInChI=1S/C9H15N3O4/c1-6-11-7(16-12-6)4-10-5-9(2,14)8(13)15-3/h10,14H,4-5H2,1-3H3
InChIKeyXBNUBDFIRPRUMR-UHFFFAOYSA-N
MW229.24 g/mol
LogP-0.61
Rot. Bonds5

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

methyl 2-hydroxy-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate (PubChem CID 104644064) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate
PubChem CID104644064
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Namemethyl 2-hydroxy-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate
SMILESCOC(=O)C(C)(O)CNCc1nc(C)no1
InChIInChI=1S/C9H15N3O4/c1-6-11-7(16-12-6)4-10-5-9(2,14)8(13)15-3/h10,14H,4-5H2,1-3H3
InChIKeyXBNUBDFIRPRUMR-UHFFFAOYSA-N
XLogP-0.61
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate?
The IUPAC name of methyl 2-hydroxy-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate (CID 104644064) is methyl 2-hydroxy-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate?
The canonical SMILES for methyl 2-hydroxy-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate is COC(=O)C(C)(O)CNCc1nc(C)no1.
What is the InChIKey of methyl 2-hydroxy-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate?
The InChIKey is XBNUBDFIRPRUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-6-11-7(16-12-6)4-10-5-9(2,14)8(13)15-3/h10,14H,4-5H2,1-3H3.
What are the key properties of methyl 2-hydroxy-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate?
methyl 2-hydroxy-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate has a molecular weight of 229.24 g/mol, XLogP of -0.61, 5 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-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate is sourced from PubChem (CID 104644064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).