tert-butyl 4-{[ethyl(methyl)carbamoyl]methoxy}piperidine-1-carboxylate

• ChemBase ID: 297685
• Molecular Formular: C15H28N2O4
• Molecular Mass: 300.39382
• Monoisotopic Mass: 300.20490739
• SMILES: CCN(C)C(=O)COC1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: CCN(C(=O)COC1CCN(CC1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C15H28N2O4/c1-6-16(5)13(18)11-20-12-7-9-17(10-8-12)14(19)21-15(2,3)4/h12H,6-11H2,1-5H3
• InChIKey: VZJPMPZDOXLVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[ethyl(methyl)carbamoyl]methoxy}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[ethyl(methyl)carbamoyl]methoxy}piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-[ethyl(methyl)amino]-2-oxoethoxy)piperidine-1-carboxylate; 2-(1-Boc-4-piperidinyloxy)-N-ethyl-N-methylacetamide; 2-(1-Boc-4-哌啶氧基)-N-甲基乙基乙酰氨

Database IDs

• MDL Number: MFCD08064273
• PubChem SID: 180683216
• PubChem CID: 42553408

CALCULATED PROPERTIES

• Acid pKa: 19.844873
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.52670145
• LogD (pH = 7.4): 0.52670145
• Log P: 0.52670145
• Molar Refractivity: 80.6128 cm^3
• Polarizability: 31.472929 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• 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