prop-2-en-1-yl 3-oxopiperidine-1-carboxylate

• ChemBase ID: 812029
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: C1CCN(CC1=O)C(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)N1CCCC(=O)C1
• InChI: InChI=1S/C9H13NO3/c1-2-6-13-9(12)10-5-3-4-8(11)7-10/h2H,1,3-7H2
• InChIKey: VCEKPIXEJDYKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 3-oxopiperidine-1-carboxylate
• IUPAC Traditional name: prop-2-en-1-yl 3-oxopiperidine-1-carboxylate
• Synonyms: N-ALLYLOXYCARBONYL-PIPERID-3-ONE

Database IDs

• CAS Number: 885274-83-9

CALCULATED PROPERTIES

• Acid pKa: 18.541252
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.80221653
• LogD (pH = 7.4): 0.80221653
• Log P: 0.80221653
• Molar Refractivity: 47.5766 cm^3
• Polarizability: 18.354876 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%