diethyl 2-acetamido-2-[(4-fluorophenyl)methyl]propanedioate

C16H20FNO5 — CID 2727877

IUPACdiethyl 2-acetamido-2-[(4-fluorophenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(F)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C16H20FNO5/c1-4-22-14(20)16(18-11(3)19,15(21)23-5-2)10-12-6-8-13(17)9-7-12/h6-9H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyUQUZGASRQMSXGN-UHFFFAOYSA-N
MW325.34 g/mol
LogP1.37
Rot. Bonds7

About diethyl 2-acetamido-2-[(4-fluorophenyl)methyl]propanedioate

diethyl 2-acetamido-2-[(4-fluorophenyl)methyl]propanedioate (PubChem CID 2727877) has the molecular formula C16H20FNO5 and a molecular weight of 325.34 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(4-fluorophenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(4-fluorophenyl)methyl]propanedioate
PubChem CID2727877
Molecular FormulaC16H20FNO5
Molecular Weight325.34 g/mol
Exact Mass325.13
IUPAC Namediethyl 2-acetamido-2-[(4-fluorophenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(F)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C16H20FNO5/c1-4-22-14(20)16(18-11(3)19,15(21)23-5-2)10-12-6-8-13(17)9-7-12/h6-9H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyUQUZGASRQMSXGN-UHFFFAOYSA-N
XLogP1.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.37
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-[(4-fluorophenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(4-fluorophenyl)methyl]propanedioate (CID 2727877) is diethyl 2-acetamido-2-[(4-fluorophenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(4-fluorophenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(4-fluorophenyl)methyl]propanedioate is CCOC(=O)C(Cc1ccc(F)cc1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[(4-fluorophenyl)methyl]propanedioate?
The InChIKey is UQUZGASRQMSXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO5/c1-4-22-14(20)16(18-11(3)19,15(21)23-5-2)10-12-6-8-13(17)9-7-12/h6-9H,4-5,10H2,1-3H3,(H,18,19).
What are the key properties of diethyl 2-acetamido-2-[(4-fluorophenyl)methyl]propanedioate?
diethyl 2-acetamido-2-[(4-fluorophenyl)methyl]propanedioate has a molecular weight of 325.34 g/mol, XLogP of 1.37, 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-[(4-fluorophenyl)methyl]propanedioate is sourced from PubChem (CID 2727877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).