diethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate

C9H12F3NO4 — CID 101338000

IUPACdiethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate
SMILESCCOC(=O)N1C[C@]1(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H12F3NO4/c1-3-16-6(14)8(9(10,11)12)5-13(8)7(15)17-4-2/h3-5H2,1-2H3/t8-,13?/m0/s1
InChIKeyFIIUCSBQXFTRCA-OADYLZGLSA-N
MW255.19 g/mol
LogP1.32
Rot. Bonds3

About diethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate

diethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate (PubChem CID 101338000) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is diethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate
PubChem CID101338000
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Namediethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate
SMILESCCOC(=O)N1C[C@]1(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H12F3NO4/c1-3-16-6(14)8(9(10,11)12)5-13(8)7(15)17-4-2/h3-5H2,1-2H3/t8-,13?/m0/s1
InChIKeyFIIUCSBQXFTRCA-OADYLZGLSA-N
XLogP1.32
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl (2S)-2-(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

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate?
The IUPAC name of diethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate (CID 101338000) is diethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate.
What is the SMILES notation for diethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate?
The canonical SMILES for diethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate is CCOC(=O)N1C[C@]1(C(=O)OCC)C(F)(F)F.
What is the InChIKey of diethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate?
The InChIKey is FIIUCSBQXFTRCA-OADYLZGLSA-N. The full InChI is InChI=1S/C9H12F3NO4/c1-3-16-6(14)8(9(10,11)12)5-13(8)7(15)17-4-2/h3-5H2,1-2H3/t8-,13?/m0/s1.
What are the key properties of diethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate?
diethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate has a molecular weight of 255.19 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate is sourced from PubChem (CID 101338000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).