ethyl 2-[(3Z)-piperidin-3-ylidene]acetate

• ChemBase ID: 50447
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C(=C\1/CNCCC1)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C\1/CCCNC1
• InChI: InChI=1S/C9H15NO2/c1-2-12-9(11)6-8-4-3-5-10-7-8/h6,10H,2-5,7H2,1H3/b8-6-
• InChIKey: YTYRQDPJLVARKM-VURMDHGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3Z)-piperidin-3-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(3Z)-piperidin-3-ylidene]acetate
• Synonyms: Ethyl 2-(3-piperidinylidene)acetate

Database IDs

• MDL Number: MFCD13563010
• PubChem SID: 162055210
• PubChem CID: 55280237

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.6731632
• Log P: 0.91494215
• Molar Refractivity: 47.8408 cm^3
• Polarizability: 18.6282 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1314461

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false