methyl 2-[3-(2,2-diethoxyethoxy)-4-fluoro-1,2-oxazol-5-yl]-3-methylbutanoate

C15H24FNO6 — CID 139530826

IUPACmethyl 2-[3-(2,2-diethoxyethoxy)-4-fluoro-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCCOC(COc1noc(C(C(=O)OC)C(C)C)c1F)OCC
InChIInChI=1S/C15H24FNO6/c1-6-20-10(21-7-2)8-22-14-12(16)13(23-17-14)11(9(3)4)15(18)19-5/h9-11H,6-8H2,1-5H3
InChIKeyQXMZOPIJCKFJQJ-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.50
Rot. Bonds10

About methyl 2-[3-(2,2-diethoxyethoxy)-4-fluoro-1,2-oxazol-5-yl]-3-methylbutanoate

methyl 2-[3-(2,2-diethoxyethoxy)-4-fluoro-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 139530826) has the molecular formula C15H24FNO6 and a molecular weight of 333.36 g/mol. Its IUPAC name is methyl 2-[3-(2,2-diethoxyethoxy)-4-fluoro-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-(2,2-diethoxyethoxy)-4-fluoro-1,2-oxazol-5-yl]-3-methylbutanoate
PubChem CID139530826
Molecular FormulaC15H24FNO6
Molecular Weight333.36 g/mol
Exact Mass333.16
IUPAC Namemethyl 2-[3-(2,2-diethoxyethoxy)-4-fluoro-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCCOC(COc1noc(C(C(=O)OC)C(C)C)c1F)OCC
InChIInChI=1S/C15H24FNO6/c1-6-20-10(21-7-2)8-22-14-12(16)13(23-17-14)11(9(3)4)15(18)19-5/h9-11H,6-8H2,1-5H3
InChIKeyQXMZOPIJCKFJQJ-UHFFFAOYSA-N
XLogP2.50
TPSA80.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
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 methyl 2-[3-(2,2-diethoxyethoxy)-4-fluoro-1,2-oxazol-5-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[3-(2,2-diethoxyethoxy)-4-fluoro-1,2-oxazol-5-yl]-3-methylbutanoate (CID 139530826) is methyl 2-[3-(2,2-diethoxyethoxy)-4-fluoro-1,2-oxazol-5-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[3-(2,2-diethoxyethoxy)-4-fluoro-1,2-oxazol-5-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[3-(2,2-diethoxyethoxy)-4-fluoro-1,2-oxazol-5-yl]-3-methylbutanoate is CCOC(COc1noc(C(C(=O)OC)C(C)C)c1F)OCC.
What is the InChIKey of methyl 2-[3-(2,2-diethoxyethoxy)-4-fluoro-1,2-oxazol-5-yl]-3-methylbutanoate?
The InChIKey is QXMZOPIJCKFJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNO6/c1-6-20-10(21-7-2)8-22-14-12(16)13(23-17-14)11(9(3)4)15(18)19-5/h9-11H,6-8H2,1-5H3.
What are the key properties of methyl 2-[3-(2,2-diethoxyethoxy)-4-fluoro-1,2-oxazol-5-yl]-3-methylbutanoate?
methyl 2-[3-(2,2-diethoxyethoxy)-4-fluoro-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 333.36 g/mol, XLogP of 2.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,2-diethoxyethoxy)-4-fluoro-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 139530826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).