tert-butyl 4-isocyanato-4-methylpiperidine-1-carboxylate

• ChemBase ID: 800642
• Molecular Formular: C12H20N2O3
• Molecular Mass: 240.2988
• Monoisotopic Mass: 240.14739251
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)(C)N=C=O
• Canonical SMILES: O=C=NC1(C)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H20N2O3/c1-11(2,3)17-10(16)14-7-5-12(4,6-8-14)13-9-15/h5-8H2,1-4H3
• InChIKey: TVAXVBPMYVLYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-isocyanato-4-methylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-isocyanato-4-methylpiperidine-1-carboxylate
• Synonyms: TERT-BUTYL 4-ISOCYANATO-4-METHYLPIPERIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1649084
• LogD (pH = 7.4): 1.1649084
• Log P: 1.1649084
• Molar Refractivity: 63.1279 cm^3
• Polarizability: 24.547077 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%