diethyl 2-[3,3-dicyanopropyl-(2,2,2-trifluoroacetyl)amino]propanedioate

C14H16F3N3O5 — CID 101156758

IUPACdiethyl 2-[3,3-dicyanopropyl-(2,2,2-trifluoroacetyl)amino]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N(CCC(C#N)C#N)C(=O)C(F)(F)F
InChIInChI=1S/C14H16F3N3O5/c1-3-24-11(21)10(12(22)25-4-2)20(13(23)14(15,16)17)6-5-9(7-18)8-19/h9-10H,3-6H2,1-2H3
InChIKeyNYUDBRVFXBHJKB-UHFFFAOYSA-N
MW363.29 g/mol
LogP0.93
Rot. Bonds8

About diethyl 2-[3,3-dicyanopropyl-(2,2,2-trifluoroacetyl)amino]propanedioate

diethyl 2-[3,3-dicyanopropyl-(2,2,2-trifluoroacetyl)amino]propanedioate (PubChem CID 101156758) has the molecular formula C14H16F3N3O5 and a molecular weight of 363.29 g/mol. Its IUPAC name is diethyl 2-[3,3-dicyanopropyl-(2,2,2-trifluoroacetyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3,3-dicyanopropyl-(2,2,2-trifluoroacetyl)amino]propanedioate
PubChem CID101156758
Molecular FormulaC14H16F3N3O5
Molecular Weight363.29 g/mol
Exact Mass363.10
IUPAC Namediethyl 2-[3,3-dicyanopropyl-(2,2,2-trifluoroacetyl)amino]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N(CCC(C#N)C#N)C(=O)C(F)(F)F
InChIInChI=1S/C14H16F3N3O5/c1-3-24-11(21)10(12(22)25-4-2)20(13(23)14(15,16)17)6-5-9(7-18)8-19/h9-10H,3-6H2,1-2H3
InChIKeyNYUDBRVFXBHJKB-UHFFFAOYSA-N
XLogP0.93
TPSA120.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl 2-[3,3-dicyanopropyl-(2,2,2-trifluoroacetyl)amino]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3,3-dicyanopropyl-(2,2,2-trifluoroacetyl)amino]propanedioate?
The IUPAC name of diethyl 2-[3,3-dicyanopropyl-(2,2,2-trifluoroacetyl)amino]propanedioate (CID 101156758) is diethyl 2-[3,3-dicyanopropyl-(2,2,2-trifluoroacetyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[3,3-dicyanopropyl-(2,2,2-trifluoroacetyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[3,3-dicyanopropyl-(2,2,2-trifluoroacetyl)amino]propanedioate is CCOC(=O)C(C(=O)OCC)N(CCC(C#N)C#N)C(=O)C(F)(F)F.
What is the InChIKey of diethyl 2-[3,3-dicyanopropyl-(2,2,2-trifluoroacetyl)amino]propanedioate?
The InChIKey is NYUDBRVFXBHJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O5/c1-3-24-11(21)10(12(22)25-4-2)20(13(23)14(15,16)17)6-5-9(7-18)8-19/h9-10H,3-6H2,1-2H3.
What are the key properties of diethyl 2-[3,3-dicyanopropyl-(2,2,2-trifluoroacetyl)amino]propanedioate?
diethyl 2-[3,3-dicyanopropyl-(2,2,2-trifluoroacetyl)amino]propanedioate has a molecular weight of 363.29 g/mol, XLogP of 0.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3,3-dicyanopropyl-(2,2,2-trifluoroacetyl)amino]propanedioate is sourced from PubChem (CID 101156758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).