tert-butyl 4-[(propylcarbamoyl)methoxy]piperidine-1-carboxylate

• ChemBase ID: 297592
• Molecular Formular: C15H28N2O4
• Molecular Mass: 300.39382
• Monoisotopic Mass: 300.20490739
• SMILES: CCCNC(=O)COC1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: CCCNC(=O)COC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H28N2O4/c1-5-8-16-13(18)11-20-12-6-9-17(10-7-12)14(19)21-15(2,3)4/h12H,5-11H2,1-4H3,(H,16,18)
• InChIKey: KUIWVWYXRSCIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(propylcarbamoyl)methoxy]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(propylcarbamoyl)methoxy]piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-[2-oxo-2-(propylamino)ethoxy]piperidine-1-carboxylate; 2-(1-Boc-4-piperidinyloxy)-N-(n-propyl)acetamide; 2-(1-Boc-4-哌啶氧基)-N-正丙基乙酰胺

Database IDs

• MDL Number: MFCD08064251
• PubChem SID: 180683123
• PubChem CID: 42553238

CALCULATED PROPERTIES

• Acid pKa: 15.114352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8255478
• LogD (pH = 7.4): 0.8255478
• Log P: 0.8255478
• Molar Refractivity: 80.2401 cm^3
• Polarizability: 31.472929 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• 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