methyl 2-(1-methylpiperidin-4-ylidene)acetate

• ChemBase ID: 275151
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C(=C1CCN(CC1)C)C(=O)OC
• Canonical SMILES: COC(=O)C=C1CCN(CC1)C
• InChI: InChI=1S/C9H15NO2/c1-10-5-3-8(4-6-10)7-9(11)12-2/h7H,3-6H2,1-2H3
• InChIKey: SBFUSEORPMHJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-methylpiperidin-4-ylidene)acetate
• IUPAC Traditional name: methyl 2-(1-methylpiperidin-4-ylidene)acetate
• Synonyms: methyl 2-(1-methylpiperidin-4-ylidene)acetate

Database IDs

• MDL Number: MFCD12756506
• PubChem SID: 164331061
• PubChem CID: 20672702

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6767732
• LogD (pH = 7.4): 0.086784415
• Log P: 0.7852746
• Molar Refractivity: 48.5409 cm^3
• Polarizability: 18.6282 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.775

Product Information

• Purity: 95%