diethyl 2-acetamido-2-[(2,6-difluorophenyl)methyl]propanedioate

C16H19F2NO5 — CID 2207833

IUPACdiethyl 2-acetamido-2-[(2,6-difluorophenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1c(F)cccc1F)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C16H19F2NO5/c1-4-23-14(21)16(19-10(3)20,15(22)24-5-2)9-11-12(17)7-6-8-13(11)18/h6-8H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyMTJPSPZSNACCJG-UHFFFAOYSA-N
MW343.33 g/mol
LogP1.51
Rot. Bonds7

About diethyl 2-acetamido-2-[(2,6-difluorophenyl)methyl]propanedioate

diethyl 2-acetamido-2-[(2,6-difluorophenyl)methyl]propanedioate (PubChem CID 2207833) has the molecular formula C16H19F2NO5 and a molecular weight of 343.33 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(2,6-difluorophenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(2,6-difluorophenyl)methyl]propanedioate
PubChem CID2207833
Molecular FormulaC16H19F2NO5
Molecular Weight343.33 g/mol
Exact Mass343.12
IUPAC Namediethyl 2-acetamido-2-[(2,6-difluorophenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1c(F)cccc1F)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C16H19F2NO5/c1-4-23-14(21)16(19-10(3)20,15(22)24-5-2)9-11-12(17)7-6-8-13(11)18/h6-8H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyMTJPSPZSNACCJG-UHFFFAOYSA-N
XLogP1.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-difluorophenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(2,6-difluorophenyl)methyl]propanedioate (CID 2207833) is diethyl 2-acetamido-2-[(2,6-difluorophenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(2,6-difluorophenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(2,6-difluorophenyl)methyl]propanedioate is CCOC(=O)C(Cc1c(F)cccc1F)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[(2,6-difluorophenyl)methyl]propanedioate?
The InChIKey is MTJPSPZSNACCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO5/c1-4-23-14(21)16(19-10(3)20,15(22)24-5-2)9-11-12(17)7-6-8-13(11)18/h6-8H,4-5,9H2,1-3H3,(H,19,20).
What are the key properties of diethyl 2-acetamido-2-[(2,6-difluorophenyl)methyl]propanedioate?
diethyl 2-acetamido-2-[(2,6-difluorophenyl)methyl]propanedioate has a molecular weight of 343.33 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[(2,6-difluorophenyl)methyl]propanedioate is sourced from PubChem (CID 2207833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).