[2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate

C13H11F2NO4 — CID 140834024

IUPAC[2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(N)OC(C)(c2cccc(F)c2F)C1=O
InChIInChI=1S/C13H11F2NO4/c1-6(17)19-10-11(18)13(2,20-12(10)16)7-4-3-5-8(14)9(7)15/h3-5H,16H2,1-2H3
InChIKeyUPMSOXICPFVYNY-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.47
Rot. Bonds2

About [2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate

[2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 140834024) has the molecular formula C13H11F2NO4 and a molecular weight of 283.23 g/mol. Its IUPAC name is [2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID140834024
Molecular FormulaC13H11F2NO4
Molecular Weight283.23 g/mol
Exact Mass283.07
IUPAC Name[2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(N)OC(C)(c2cccc(F)c2F)C1=O
InChIInChI=1S/C13H11F2NO4/c1-6(17)19-10-11(18)13(2,20-12(10)16)7-4-3-5-8(14)9(7)15/h3-5H,16H2,1-2H3
InChIKeyUPMSOXICPFVYNY-UHFFFAOYSA-N
XLogP1.47
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834378
[3-acetyloxy-5-(2-chloro-6-fluorophenyl)-5-methyl-4-oxofuran-2-yl]carbamic acid
CID 151717686
5-amino-2-(2-chloro-6-fluorophenyl)-2-methyl-4-trimethylsilyloxyfuran-3-one
CID 90081586
[5-(4-chloro-2-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834145
5-amino-2-(2,3-dichlorophenyl)-2-methyl-4-trimethylsilyloxyfuran-3-one
CID 90082115
[5-(2,3-dichlorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate
CID 140833569
5-amino-2-(2-chlorophenyl)-2-methyl-4-trimethylsilyloxyfuran-3-one
CID 90080941
[2-(methanesulfonamido)-5-(2-methoxyphenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834161
(2,3,6-trifluorophenyl) acetate
CID 23297688
[5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
CID 123420434
[5-(3,4-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834109
(2-acetyloxy-3-fluorophenyl) acetate
CID 540078

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (CID 140834024) is [2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is CC(=O)OC1=C(N)OC(C)(c2cccc(F)c2F)C1=O.
What is the InChIKey of [2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is UPMSOXICPFVYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO4/c1-6(17)19-10-11(18)13(2,20-12(10)16)7-4-3-5-8(14)9(7)15/h3-5H,16H2,1-2H3.
What are the key properties of [2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
[2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 283.23 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 140834024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).