[1-amino-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl] 2,2,2-trifluoroacetate

C8H10F3N3O4 — CID 68754048

IUPAC[1-amino-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl] 2,2,2-trifluoroacetate
SMILESCOCc1nc(CC(N)OC(=O)C(F)(F)F)no1
InChIInChI=1S/C8H10F3N3O4/c1-16-3-6-13-5(14-18-6)2-4(12)17-7(15)8(9,10)11/h4H,2-3,12H2,1H3
InChIKeyDHGUTFKUJBXRTR-UHFFFAOYSA-N
MW269.18 g/mol
LogP0.15
Rot. Bonds5

About [1-amino-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl] 2,2,2-trifluoroacetate

[1-amino-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl] 2,2,2-trifluoroacetate (PubChem CID 68754048) has the molecular formula C8H10F3N3O4 and a molecular weight of 269.18 g/mol. Its IUPAC name is [1-amino-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-amino-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl] 2,2,2-trifluoroacetate
PubChem CID68754048
Molecular FormulaC8H10F3N3O4
Molecular Weight269.18 g/mol
Exact Mass269.06
IUPAC Name[1-amino-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl] 2,2,2-trifluoroacetate
SMILESCOCc1nc(CC(N)OC(=O)C(F)(F)F)no1
InChIInChI=1S/C8H10F3N3O4/c1-16-3-6-13-5(14-18-6)2-4(12)17-7(15)8(9,10)11/h4H,2-3,12H2,1H3
InChIKeyDHGUTFKUJBXRTR-UHFFFAOYSA-N
XLogP0.15
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-amino-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl] 2,2,2-trifluoroacetate (CID 68754048) is [1-amino-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-amino-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-amino-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl] 2,2,2-trifluoroacetate is COCc1nc(CC(N)OC(=O)C(F)(F)F)no1.
What is the InChIKey of [1-amino-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl] 2,2,2-trifluoroacetate?
The InChIKey is DHGUTFKUJBXRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O4/c1-16-3-6-13-5(14-18-6)2-4(12)17-7(15)8(9,10)11/h4H,2-3,12H2,1H3.
What are the key properties of [1-amino-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl] 2,2,2-trifluoroacetate?
[1-amino-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 269.18 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68754048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).