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

• ChemBase ID: 277708
• Molecular Formular: C6H9NO4
• Molecular Mass: 159.13996
• Monoisotopic Mass: 159.05315777
• SMILES: [C@H]1([C@H](N1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1N[C@@H]1C(=O)OC
• InChI: InChI=1S/C6H9NO4/c1-10-5(8)3-4(7-3)6(9)11-2/h3-4,7H,1-2H3/t3-,4-/m0/s1
• InChIKey: KVPCJOIALQVHIX-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686509
• PubChem SID: 164333618
• PubChem CID: 11819312

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6927363
• LogD (pH = 7.4): -0.6927361
• Log P: -0.6927361
• Molar Refractivity: 33.9224 cm^3
• Polarizability: 14.260144 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.963

Product Information

• Purity: 95%