diethyl 2-formamido-2-phenacylpropanedioate

C16H19NO6 — CID 23201600

IUPACdiethyl 2-formamido-2-phenacylpropanedioate
SMILESCCOC(=O)C(CC(=O)c1ccccc1)(NC=O)C(=O)OCC
InChIInChI=1S/C16H19NO6/c1-3-22-14(20)16(17-11-18,15(21)23-4-2)10-13(19)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyVBCQYQRAQGTIQJ-UHFFFAOYSA-N
MW321.33 g/mol
LogP0.87
Rot. Bonds9

About diethyl 2-formamido-2-phenacylpropanedioate

diethyl 2-formamido-2-phenacylpropanedioate (PubChem CID 23201600) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is diethyl 2-formamido-2-phenacylpropanedioate.

Molecular Properties

Compound Namediethyl 2-formamido-2-phenacylpropanedioate
PubChem CID23201600
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Namediethyl 2-formamido-2-phenacylpropanedioate
SMILESCCOC(=O)C(CC(=O)c1ccccc1)(NC=O)C(=O)OCC
InChIInChI=1S/C16H19NO6/c1-3-22-14(20)16(17-11-18,15(21)23-4-2)10-13(19)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyVBCQYQRAQGTIQJ-UHFFFAOYSA-N
XLogP0.87
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate
CID 131843012
diethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate
CID 10735592
diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate
CID 10430042
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate
CID 122395671
diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate
CID 102185149
3-amino-3-ethoxycarbonyl-2-methyl-5-oxo-5-phenylpentanoic acid
CID 70358131
1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate
CID 102383019
CID 6332799
CID 6332799
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
diethyl 2-(diethylaminomethyl)-2-formamidopropanedioate
CID 10637088
ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate
CID 90937137

Frequently Asked Questions

What is the IUPAC name of diethyl 2-formamido-2-phenacylpropanedioate?
The IUPAC name of diethyl 2-formamido-2-phenacylpropanedioate (CID 23201600) is diethyl 2-formamido-2-phenacylpropanedioate.
What is the SMILES notation for diethyl 2-formamido-2-phenacylpropanedioate?
The canonical SMILES for diethyl 2-formamido-2-phenacylpropanedioate is CCOC(=O)C(CC(=O)c1ccccc1)(NC=O)C(=O)OCC.
What is the InChIKey of diethyl 2-formamido-2-phenacylpropanedioate?
The InChIKey is VBCQYQRAQGTIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-3-22-14(20)16(17-11-18,15(21)23-4-2)10-13(19)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,17,18).
What are the key properties of diethyl 2-formamido-2-phenacylpropanedioate?
diethyl 2-formamido-2-phenacylpropanedioate has a molecular weight of 321.33 g/mol, XLogP of 0.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-formamido-2-phenacylpropanedioate is sourced from PubChem (CID 23201600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).