diethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate

C18H20F3NO6 — CID 23201589

IUPACdiethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)c1cccc(C(F)(F)F)c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C18H20F3NO6/c1-4-27-15(25)17(22-11(3)23,16(26)28-5-2)10-14(24)12-7-6-8-13(9-12)18(19,20)21/h6-9H,4-5,10H2,1-3H3,(H,22,23)
InChIKeyTVJGNFZVPOFKEW-UHFFFAOYSA-N
MW403.35 g/mol
LogP2.28
Rot. Bonds8

About diethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate

diethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate (PubChem CID 23201589) has the molecular formula C18H20F3NO6 and a molecular weight of 403.35 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate
PubChem CID23201589
Molecular FormulaC18H20F3NO6
Molecular Weight403.35 g/mol
Exact Mass403.12
IUPAC Namediethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)c1cccc(C(F)(F)F)c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C18H20F3NO6/c1-4-27-15(25)17(22-11(3)23,16(26)28-5-2)10-14(24)12-7-6-8-13(9-12)18(19,20)21/h6-9H,4-5,10H2,1-3H3,(H,22,23)
InChIKeyTVJGNFZVPOFKEW-UHFFFAOYSA-N
XLogP2.28
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.28
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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Related Compounds

diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate
CID 23201587
diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate
CID 102185149
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 22947144
[[3-(trifluoromethyl)benzoyl]amino] acetate
CID 87589767
2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
CID 22137990
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
diethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate
CID 132943135
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate (CID 23201589) is diethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate is CCOC(=O)C(CC(=O)c1cccc(C(F)(F)F)c1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate?
The InChIKey is TVJGNFZVPOFKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO6/c1-4-27-15(25)17(22-11(3)23,16(26)28-5-2)10-14(24)12-7-6-8-13(9-12)18(19,20)21/h6-9H,4-5,10H2,1-3H3,(H,22,23).
What are the key properties of diethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate?
diethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate has a molecular weight of 403.35 g/mol, XLogP of 2.28, 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-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate is sourced from PubChem (CID 23201589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).