N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-5-(hydroperoxymethyl)-1,2-oxazole-3-carboxamide

C10H15FN2O6 — CID 145008815

IUPACN-(2,2-dimethoxyethyl)-4-(fluoromethyl)-5-(hydroperoxymethyl)-1,2-oxazole-3-carboxamide
SMILESCOC(CNC(=O)c1noc(COO)c1CF)OC
InChIInChI=1S/C10H15FN2O6/c1-16-8(17-2)4-12-10(14)9-6(3-11)7(5-18-15)19-13-9/h8,15H,3-5H2,1-2H3,(H,12,14)
InChIKeyIKCFMIAEFHJNQM-UHFFFAOYSA-N
MW278.24 g/mol
LogP0.48
Rot. Bonds8

About N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-5-(hydroperoxymethyl)-1,2-oxazole-3-carboxamide

N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-5-(hydroperoxymethyl)-1,2-oxazole-3-carboxamide (PubChem CID 145008815) has the molecular formula C10H15FN2O6 and a molecular weight of 278.24 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-5-(hydroperoxymethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-4-(fluoromethyl)-5-(hydroperoxymethyl)-1,2-oxazole-3-carboxamide
PubChem CID145008815
Molecular FormulaC10H15FN2O6
Molecular Weight278.24 g/mol
Exact Mass278.09
IUPAC NameN-(2,2-dimethoxyethyl)-4-(fluoromethyl)-5-(hydroperoxymethyl)-1,2-oxazole-3-carboxamide
SMILESCOC(CNC(=O)c1noc(COO)c1CF)OC
InChIInChI=1S/C10H15FN2O6/c1-16-8(17-2)4-12-10(14)9-6(3-11)7(5-18-15)19-13-9/h8,15H,3-5H2,1-2H3,(H,12,14)
InChIKeyIKCFMIAEFHJNQM-UHFFFAOYSA-N
XLogP0.48
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-5-(hydroperoxymethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-5-(hydroperoxymethyl)-1,2-oxazole-3-carboxamide (CID 145008815) is N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-5-(hydroperoxymethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-5-(hydroperoxymethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-5-(hydroperoxymethyl)-1,2-oxazole-3-carboxamide is COC(CNC(=O)c1noc(COO)c1CF)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-5-(hydroperoxymethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is IKCFMIAEFHJNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O6/c1-16-8(17-2)4-12-10(14)9-6(3-11)7(5-18-15)19-13-9/h8,15H,3-5H2,1-2H3,(H,12,14).
What are the key properties of N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-5-(hydroperoxymethyl)-1,2-oxazole-3-carboxamide?
N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-5-(hydroperoxymethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 278.24 g/mol, XLogP of 0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-4-(fluoromethyl)-5-(hydroperoxymethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 145008815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).