2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetic acid

C9H13N3O3 — CID 79275814

IUPAC2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1nnc(C)o1
InChIInChI=1S/C9H13N3O3/c1-3-4-12(6-9(13)14)5-8-11-10-7(2)15-8/h3H,1,4-6H2,2H3,(H,13,14)
InChIKeyKSLXYTJVEIGFOG-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.45
Rot. Bonds6

About 2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetic acid

2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetic acid (PubChem CID 79275814) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetic acid
PubChem CID79275814
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1nnc(C)o1
InChIInChI=1S/C9H13N3O3/c1-3-4-12(6-9(13)14)5-8-11-10-7(2)15-8/h3H,1,4-6H2,2H3,(H,13,14)
InChIKeyKSLXYTJVEIGFOG-UHFFFAOYSA-N
XLogP0.45
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetic acid (CID 79275814) is 2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1nnc(C)o1.
What is the InChIKey of 2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is KSLXYTJVEIGFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-3-4-12(6-9(13)14)5-8-11-10-7(2)15-8/h3H,1,4-6H2,2H3,(H,13,14).
What are the key properties of 2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetic acid?
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 211.22 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79275814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).