ethyl 2-cyano-2-[(4Z)-1,2,5-trimethylpiperidin-4-ylidene]acetate

• ChemBase ID: 119174
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: C(=C\1/CC(N(CC1C)C)C)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C\1/CC(C)N(CC1C)C)/C#N
• InChI: InChI=1S/C13H20N2O2/c1-5-17-13(16)12(7-14)11-6-10(3)15(4)8-9(11)2/h9-10H,5-6,8H2,1-4H3/b12-11-
• InChIKey: BDKQNXZHEKKITA-QXMHVHEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-[(4Z)-1,2,5-trimethylpiperidin-4-ylidene]acetate
• IUPAC Traditional name: ethyl 2-cyano-2-[(4Z)-1,2,5-trimethylpiperidin-4-ylidene]acetate
• Synonyms: (Z)-ethyl 2-cyano-2-(1,2,5-trimethylpiperidin-4-ylidene)acetate

Database IDs

• PubChem SID: 162107787
• PubChem CID: 16394493

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8279862
• LogD (pH = 7.4): 0.94420993
• Log P: 1.7354891
• Molar Refractivity: 67.2335 cm^3
• Polarizability: 25.839064 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true