benzyl 5-(prop-2-en-1-yloxy)-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase ID: 167660
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: N1(CCC=C(C1)OCC=C)C(=O)OCc1ccccc1
• Canonical SMILES: C=CCOC1=CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H19NO3/c1-2-11-19-15-9-6-10-17(12-15)16(18)20-13-14-7-4-3-5-8-14/h2-5,7-9H,1,6,10-13H2
• InChIKey: HPOAPZDEEXULPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 5-(prop-2-en-1-yloxy)-1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC Traditional name: benzyl 3-(prop-2-en-1-yloxy)-5,6-dihydro-2H-pyridine-1-carboxylate
• Synonyms: Benzyl 5-(Allyloxy)-3,6-dihydro-1(2H)-pyridinecarbonate; 3,6-Dihydro-5-(2-propenyloxy)-1(2H)-pyridinecarboxylic Acid Phenylmethyl Ester

Database IDs

• CAS Number: 244056-96-0
• PubChem SID: 162261793
• PubChem CID: 10564174

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5784104
• LogD (pH = 7.4): 2.5784104
• Log P: 2.5784104
• Molar Refractivity: 79.4063 cm^3
• Polarizability: 30.118843 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Oil