prop-2-en-1-yl N-(piperidin-3-yl)carbamate

• ChemBase ID: 812030
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: N(C(=O)OCC=C)C1CCCNC1
• Canonical SMILES: C=CCOC(=O)NC1CCCNC1
• InChI: InChI=1S/C9H16N2O2/c1-2-6-13-9(12)11-8-4-3-5-10-7-8/h2,8,10H,1,3-7H2,(H,11,12)
• InChIKey: MRFWWCSKVVTGTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl N-(piperidin-3-yl)carbamate
• IUPAC Traditional name: prop-2-en-1-yl N-(piperidin-3-yl)carbamate
• Synonyms: PIPERIDIN-3-YL-CARBAMIC ACID ALLYL ESTER

Database IDs

• CAS Number: 885274-85-1

CALCULATED PROPERTIES

• Acid pKa: 14.858847
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.530151
• LogD (pH = 7.4): -1.4475439
• Log P: 0.6450898
• Molar Refractivity: 50.0845 cm^3
• Polarizability: 19.772251 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%