tert-butyl 3-isocyanatopiperidine-1-carboxylate

• ChemBase ID: 804604
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: C1CCN(CC1N=C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C=NC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-6-4-5-9(7-13)12-8-14/h9H,4-7H2,1-3H3
• InChIKey: KOXWXSXYBKIVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-isocyanatopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-isocyanatopiperidine-1-carboxylate
• Synonyms: TERT-BUTYL 3-ISOCYANATOPIPERIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 189321-64-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3417346
• LogD (pH = 7.4): 1.3417346
• Log P: 1.3417346
• Molar Refractivity: 58.2689 cm^3
• Polarizability: 22.718044 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%