benzyl 4-isocyanatopiperidine-1-carboxylate

• ChemBase ID: 80542
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: N1(C(=O)OCc2ccccc2)CCC(N=C=O)CC1
• Canonical SMILES: O=C=NC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H16N2O3/c17-11-15-13-6-8-16(9-7-13)14(18)19-10-12-4-2-1-3-5-12/h1-5,13H,6-10H2
• InChIKey: JBQXPARAPVCGFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-isocyanatopiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-isocyanatopiperidine-1-carboxylate
• Synonyms: benzyl 4-isocyanatotetrahydro-1(2H)-pyridinecarboxylate; Benzyl 4-isocyanatopiperidine-1-carboxylate; 4-Isocyanatopiperidine, N-CBZ protected

Database IDs

• CAS Number: 220394-91-2
• MDL Number: MFCD02681988
• PubChem SID: 162067662
• PubChem CID: 2776273

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5548452
• LogD (pH = 7.4): 1.5548452
• Log P: 1.5548452
• Molar Refractivity: 69.2967 cm^3
• Polarizability: 26.74719 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167°C/8mm

Safety Information

• Storage Warning: Toxic/Harmful/Store under Argon

Product Information

• Purity: 97%