tert-butyl 4-(2-methylpropoxy)piperidine-1-carboxylate

• ChemBase ID: 297613
• Molecular Formular: C14H27NO3
• Molecular Mass: 257.36908
• Monoisotopic Mass: 257.19909373
• SMILES: CC(C)COC1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: CC(COC1CCN(CC1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H27NO3/c1-11(2)10-17-12-6-8-15(9-7-12)13(16)18-14(3,4)5/h11-12H,6-10H2,1-5H3
• InChIKey: BXDOZNWNDZBOQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-methylpropoxy)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-methylpropoxy)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-isobutoxypiperidine-1-carboxylate; 1-Boc-4-isobutoxypiperidine; 1-Boc-4-异丁氧基哌嗪

Database IDs

• MDL Number: MFCD08064256
• PubChem SID: 180683144
• PubChem CID: 21989868

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2958038
• LogD (pH = 7.4): 2.2958038
• Log P: 2.2958038
• Molar Refractivity: 71.9082 cm^3
• Polarizability: 28.385395 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A