ethyl (1R,2S)-2-cyanocyclopropane-1-carboxylate

• ChemBase ID: 798253
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: [C@@H]1([C@H](C1)C#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1C[C@@H]1C#N
• InChI: InChI=1S/C7H9NO2/c1-2-10-7(9)6-3-5(6)4-8/h5-6H,2-3H2,1H3/t5-,6-/m1/s1
• InChIKey: ABSAAQSCUQHJOC-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1R,2S)-2-cyanocyclopropane-1-carboxylate
• IUPAC Traditional name: ethyl (1R,2S)-2-cyanocyclopropane-1-carboxylate
• Synonyms: ethyl (1R,2S)-2-cyanocyclopropane-1-carboxylate

Database IDs

• CAS Number: 492468-16-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3398459
• LogD (pH = 7.4): 0.3398459
• Log P: 0.3398459
• Molar Refractivity: 34.7798 cm^3
• Polarizability: 13.552193 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%