diethyl 2-acetamido-2-[(2-fluoro-4,5-dimethoxyphenyl)-hydroxymethyl]propanedioate

C18H24FNO8 — CID 603476

IUPACdiethyl 2-acetamido-2-[(2-fluoro-4,5-dimethoxyphenyl)-hydroxymethyl]propanedioate
SMILESCCOC(=O)C(NC(C)=O)(C(=O)OCC)C(O)c1cc(OC)c(OC)cc1F
InChIInChI=1S/C18H24FNO8/c1-6-27-16(23)18(20-10(3)21,17(24)28-7-2)15(22)11-8-13(25-4)14(26-5)9-12(11)19/h8-9,15,22H,6-7H2,1-5H3,(H,20,21)
InChIKeyJJOAAOHETBIXPB-UHFFFAOYSA-N
MW401.39 g/mol
LogP0.88
Rot. Bonds9

About diethyl 2-acetamido-2-[(2-fluoro-4,5-dimethoxyphenyl)-hydroxymethyl]propanedioate

diethyl 2-acetamido-2-[(2-fluoro-4,5-dimethoxyphenyl)-hydroxymethyl]propanedioate (PubChem CID 603476) has the molecular formula C18H24FNO8 and a molecular weight of 401.39 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(2-fluoro-4,5-dimethoxyphenyl)-hydroxymethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(2-fluoro-4,5-dimethoxyphenyl)-hydroxymethyl]propanedioate
PubChem CID603476
Molecular FormulaC18H24FNO8
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Namediethyl 2-acetamido-2-[(2-fluoro-4,5-dimethoxyphenyl)-hydroxymethyl]propanedioate
SMILESCCOC(=O)C(NC(C)=O)(C(=O)OCC)C(O)c1cc(OC)c(OC)cc1F
InChIInChI=1S/C18H24FNO8/c1-6-27-16(23)18(20-10(3)21,17(24)28-7-2)15(22)11-8-13(25-4)14(26-5)9-12(11)19/h8-9,15,22H,6-7H2,1-5H3,(H,20,21)
InChIKeyJJOAAOHETBIXPB-UHFFFAOYSA-N
XLogP0.88
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-fluoro-4,5-dimethoxyphenyl)-hydroxymethyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(2-fluoro-4,5-dimethoxyphenyl)-hydroxymethyl]propanedioate (CID 603476) is diethyl 2-acetamido-2-[(2-fluoro-4,5-dimethoxyphenyl)-hydroxymethyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(2-fluoro-4,5-dimethoxyphenyl)-hydroxymethyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(2-fluoro-4,5-dimethoxyphenyl)-hydroxymethyl]propanedioate is CCOC(=O)C(NC(C)=O)(C(=O)OCC)C(O)c1cc(OC)c(OC)cc1F.
What is the InChIKey of diethyl 2-acetamido-2-[(2-fluoro-4,5-dimethoxyphenyl)-hydroxymethyl]propanedioate?
The InChIKey is JJOAAOHETBIXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO8/c1-6-27-16(23)18(20-10(3)21,17(24)28-7-2)15(22)11-8-13(25-4)14(26-5)9-12(11)19/h8-9,15,22H,6-7H2,1-5H3,(H,20,21).
What are the key properties of diethyl 2-acetamido-2-[(2-fluoro-4,5-dimethoxyphenyl)-hydroxymethyl]propanedioate?
diethyl 2-acetamido-2-[(2-fluoro-4,5-dimethoxyphenyl)-hydroxymethyl]propanedioate has a molecular weight of 401.39 g/mol, XLogP of 0.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[(2-fluoro-4,5-dimethoxyphenyl)-hydroxymethyl]propanedioate is sourced from PubChem (CID 603476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).