diethyl 2-acetamido-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]propanedioate

C18H22FNO7 — CID 2815763

IUPACdiethyl 2-acetamido-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(F)cc2c1OCOC2)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C18H22FNO7/c1-4-25-16(22)18(20-11(3)21,17(23)26-5-2)8-12-6-14(19)7-13-9-24-10-27-15(12)13/h6-7H,4-5,8-10H2,1-3H3,(H,20,21)
InChIKeyIIRIQCMAXMPBHO-UHFFFAOYSA-N
MW383.37 g/mol
LogP1.24
Rot. Bonds7

About diethyl 2-acetamido-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]propanedioate

diethyl 2-acetamido-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]propanedioate (PubChem CID 2815763) has the molecular formula C18H22FNO7 and a molecular weight of 383.37 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]propanedioate
PubChem CID2815763
Molecular FormulaC18H22FNO7
Molecular Weight383.37 g/mol
Exact Mass383.14
IUPAC Namediethyl 2-acetamido-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(F)cc2c1OCOC2)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C18H22FNO7/c1-4-25-16(22)18(20-11(3)21,17(23)26-5-2)8-12-6-14(19)7-13-9-24-10-27-15(12)13/h6-7H,4-5,8-10H2,1-3H3,(H,20,21)
InChIKeyIIRIQCMAXMPBHO-UHFFFAOYSA-N
XLogP1.24
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]propanedioate (CID 2815763) is diethyl 2-acetamido-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]propanedioate is CCOC(=O)C(Cc1cc(F)cc2c1OCOC2)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]propanedioate?
The InChIKey is IIRIQCMAXMPBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO7/c1-4-25-16(22)18(20-11(3)21,17(23)26-5-2)8-12-6-14(19)7-13-9-24-10-27-15(12)13/h6-7H,4-5,8-10H2,1-3H3,(H,20,21).
What are the key properties of diethyl 2-acetamido-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]propanedioate?
diethyl 2-acetamido-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]propanedioate has a molecular weight of 383.37 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]propanedioate is sourced from PubChem (CID 2815763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).