2,3-diethyl (2S,3S)-aziridine-2,3-dicarboxylate

• ChemBase ID: 277706
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: [C@H]1([C@H](N1)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@H]1N[C@@H]1C(=O)OCC
• InChI: InChI=1S/C8H13NO4/c1-3-12-7(10)5-6(9-5)8(11)13-4-2/h5-6,9H,3-4H2,1-2H3/t5-,6-/m0/s1
• InChIKey: ZDCRASVHGJDHRS-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diethyl (2S,3S)-aziridine-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-diethyl (2S,3S)-aziridine-2,3-dicarboxylate
• Synonyms: 2,3-diethyl (2S,3S)-aziridine-2,3-dicarboxylate

Database IDs

• MDL Number: MFCD19686507
• PubChem SID: 164333616
• PubChem CID: 10058275

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.020879557
• LogD (pH = 7.4): 0.020879796
• Log P: 0.020879798
• Molar Refractivity: 43.4196 cm^3
• Polarizability: 17.891209 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.095

Product Information

• Purity: 95%