diethyl 2-acetamido-2-[(2,6-difluoro-4-methoxyphenyl)methyl]propanedioate

C17H21F2NO6 — CID 134124470

IUPACdiethyl 2-acetamido-2-[(2,6-difluoro-4-methoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1c(F)cc(OC)cc1F)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C17H21F2NO6/c1-5-25-15(22)17(20-10(3)21,16(23)26-6-2)9-12-13(18)7-11(24-4)8-14(12)19/h7-8H,5-6,9H2,1-4H3,(H,20,21)
InChIKeyLPKMMSZZISJJQG-UHFFFAOYSA-N
MW373.35 g/mol
LogP1.52
Rot. Bonds8

About diethyl 2-acetamido-2-[(2,6-difluoro-4-methoxyphenyl)methyl]propanedioate

diethyl 2-acetamido-2-[(2,6-difluoro-4-methoxyphenyl)methyl]propanedioate (PubChem CID 134124470) has the molecular formula C17H21F2NO6 and a molecular weight of 373.35 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(2,6-difluoro-4-methoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(2,6-difluoro-4-methoxyphenyl)methyl]propanedioate
PubChem CID134124470
Molecular FormulaC17H21F2NO6
Molecular Weight373.35 g/mol
Exact Mass373.13
IUPAC Namediethyl 2-acetamido-2-[(2,6-difluoro-4-methoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1c(F)cc(OC)cc1F)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C17H21F2NO6/c1-5-25-15(22)17(20-10(3)21,16(23)26-6-2)9-12-13(18)7-11(24-4)8-14(12)19/h7-8H,5-6,9H2,1-4H3,(H,20,21)
InChIKeyLPKMMSZZISJJQG-UHFFFAOYSA-N
XLogP1.52
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2,6-difluoro-4-methoxyphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(2,6-difluoro-4-methoxyphenyl)methyl]propanedioate (CID 134124470) is diethyl 2-acetamido-2-[(2,6-difluoro-4-methoxyphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(2,6-difluoro-4-methoxyphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(2,6-difluoro-4-methoxyphenyl)methyl]propanedioate is CCOC(=O)C(Cc1c(F)cc(OC)cc1F)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[(2,6-difluoro-4-methoxyphenyl)methyl]propanedioate?
The InChIKey is LPKMMSZZISJJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO6/c1-5-25-15(22)17(20-10(3)21,16(23)26-6-2)9-12-13(18)7-11(24-4)8-14(12)19/h7-8H,5-6,9H2,1-4H3,(H,20,21).
What are the key properties of diethyl 2-acetamido-2-[(2,6-difluoro-4-methoxyphenyl)methyl]propanedioate?
diethyl 2-acetamido-2-[(2,6-difluoro-4-methoxyphenyl)methyl]propanedioate has a molecular weight of 373.35 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[(2,6-difluoro-4-methoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 134124470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).