tert-butyl 4-methylpiperidine-1-carboxylate

• ChemBase ID: 800877
• Molecular Formular: C11H21NO2
• Molecular Mass: 199.28994
• Monoisotopic Mass: 199.15722892
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)C
• Canonical SMILES: CC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO2/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4/h9H,5-8H2,1-4H3
• InChIKey: OXSSNJRGXRJNPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-methylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-methylpiperidine-1-carboxylate
• Synonyms: 4-Methyl-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 123387-50-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2276998
• LogD (pH = 7.4): 2.2276998
• Log P: 2.2276998
• Molar Refractivity: 56.3791 cm^3
• Polarizability: 22.16354 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%