diethyl 2-acetyl-3-(trifluoromethyl)aziridine-1,2-dicarboxylate

C11H14F3NO5 — CID 11493112

IUPACdiethyl 2-acetyl-3-(trifluoromethyl)aziridine-1,2-dicarboxylate
SMILESCCOC(=O)N1C(C(F)(F)F)C1(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H14F3NO5/c1-4-19-8(17)10(6(3)16)7(11(12,13)14)15(10)9(18)20-5-2/h7H,4-5H2,1-3H3
InChIKeyXBYSAWDTRQYEHP-UHFFFAOYSA-N
MW297.23 g/mol
LogP1.28
Rot. Bonds4

About diethyl 2-acetyl-3-(trifluoromethyl)aziridine-1,2-dicarboxylate

diethyl 2-acetyl-3-(trifluoromethyl)aziridine-1,2-dicarboxylate (PubChem CID 11493112) has the molecular formula C11H14F3NO5 and a molecular weight of 297.23 g/mol. Its IUPAC name is diethyl 2-acetyl-3-(trifluoromethyl)aziridine-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-acetyl-3-(trifluoromethyl)aziridine-1,2-dicarboxylate
PubChem CID11493112
Molecular FormulaC11H14F3NO5
Molecular Weight297.23 g/mol
Exact Mass297.08
IUPAC Namediethyl 2-acetyl-3-(trifluoromethyl)aziridine-1,2-dicarboxylate
SMILESCCOC(=O)N1C(C(F)(F)F)C1(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H14F3NO5/c1-4-19-8(17)10(6(3)16)7(11(12,13)14)15(10)9(18)20-5-2/h7H,4-5H2,1-3H3
InChIKeyXBYSAWDTRQYEHP-UHFFFAOYSA-N
XLogP1.28
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-acetyl-3-(trifluoromethyl)aziridine-1,2-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

triethyl 2-azabicyclo[2.2.1]heptane-2,3,3-tricarboxylate
CID 13258846
1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate
CID 11302697
ethyl 2-(trifluoromethyl)oxetane-2-carboxylate
CID 90345789
diethyl 2-acetylaziridine-1,2-dicarboxylate
CID 15506302
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
ethyl 1-propanoyl-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 134469495
ethyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10859631
ethyl 5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 165124321
ethyl (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 165490704
ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64755728
ethyl 1-acetyl-2-chloro-3-ethylaziridine-2-carboxylate
CID 12803933
ethyl (3S)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 86337014

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyl-3-(trifluoromethyl)aziridine-1,2-dicarboxylate?
The IUPAC name of diethyl 2-acetyl-3-(trifluoromethyl)aziridine-1,2-dicarboxylate (CID 11493112) is diethyl 2-acetyl-3-(trifluoromethyl)aziridine-1,2-dicarboxylate.
What is the SMILES notation for diethyl 2-acetyl-3-(trifluoromethyl)aziridine-1,2-dicarboxylate?
The canonical SMILES for diethyl 2-acetyl-3-(trifluoromethyl)aziridine-1,2-dicarboxylate is CCOC(=O)N1C(C(F)(F)F)C1(C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetyl-3-(trifluoromethyl)aziridine-1,2-dicarboxylate?
The InChIKey is XBYSAWDTRQYEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO5/c1-4-19-8(17)10(6(3)16)7(11(12,13)14)15(10)9(18)20-5-2/h7H,4-5H2,1-3H3.
What are the key properties of diethyl 2-acetyl-3-(trifluoromethyl)aziridine-1,2-dicarboxylate?
diethyl 2-acetyl-3-(trifluoromethyl)aziridine-1,2-dicarboxylate has a molecular weight of 297.23 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyl-3-(trifluoromethyl)aziridine-1,2-dicarboxylate is sourced from PubChem (CID 11493112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).