tert-butyl 4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate

• ChemBase ID: 69848
• Molecular Formular: C14H25NO4
• Molecular Mass: 271.3526
• Monoisotopic Mass: 271.17835829
• SMILES: N1(CCC(CC1)CCC(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)CCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H25NO4/c1-14(2,3)19-13(17)15-9-7-11(8-10-15)5-6-12(16)18-4/h11H,5-10H2,1-4H3
• InChIKey: RWDYQFGCHAJYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(3-methoxy-3-oxopropyl)-piperidine-1-carboxylate

Database IDs

• CAS Number: 162504-75-8
• PubChem SID: 162035573
• PubChem CID: 1502093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9424894
• LogD (pH = 7.4): 1.9424894
• Log P: 1.9424894
• Molar Refractivity: 72.0156 cm^3
• Polarizability: 28.487598 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%