[2-(ethoxycarbonylamino)-5-(3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate

C16H16FNO6 — CID 140833705

IUPAC[2-(ethoxycarbonylamino)-5-(3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCCOC(=O)NC1=C(OC(C)=O)C(=O)C(C)(c2cccc(F)c2)O1
InChIInChI=1S/C16H16FNO6/c1-4-22-15(21)18-14-12(23-9(2)19)13(20)16(3,24-14)10-6-5-7-11(17)8-10/h5-8H,4H2,1-3H3,(H,18,21)
InChIKeyNYJZPEXYXRVAOQ-UHFFFAOYSA-N
MW337.30 g/mol
LogP2.12
Rot. Bonds4

About [2-(ethoxycarbonylamino)-5-(3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate

[2-(ethoxycarbonylamino)-5-(3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 140833705) has the molecular formula C16H16FNO6 and a molecular weight of 337.30 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-5-(3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-5-(3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID140833705
Molecular FormulaC16H16FNO6
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name[2-(ethoxycarbonylamino)-5-(3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCCOC(=O)NC1=C(OC(C)=O)C(=O)C(C)(c2cccc(F)c2)O1
InChIInChI=1S/C16H16FNO6/c1-4-22-15(21)18-14-12(23-9(2)19)13(20)16(3,24-14)10-6-5-7-11(17)8-10/h5-8H,4H2,1-3H3,(H,18,21)
InChIKeyNYJZPEXYXRVAOQ-UHFFFAOYSA-N
XLogP2.12
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-5-(3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [2-(ethoxycarbonylamino)-5-(3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (CID 140833705) is [2-(ethoxycarbonylamino)-5-(3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-5-(3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [2-(ethoxycarbonylamino)-5-(3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is CCOC(=O)NC1=C(OC(C)=O)C(=O)C(C)(c2cccc(F)c2)O1.
What is the InChIKey of [2-(ethoxycarbonylamino)-5-(3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is NYJZPEXYXRVAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO6/c1-4-22-15(21)18-14-12(23-9(2)19)13(20)16(3,24-14)10-6-5-7-11(17)8-10/h5-8H,4H2,1-3H3,(H,18,21).
What are the key properties of [2-(ethoxycarbonylamino)-5-(3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
[2-(ethoxycarbonylamino)-5-(3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 337.30 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-5-(3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 140833705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).