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

• ChemBase ID: 89055
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: O(C1CCN(CC1)C(=O)OC(C)(C)C)Cc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)COC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H25NO4/c1-18(2,3)23-17(21)19-10-8-16(9-11-19)22-13-15-6-4-14(12-20)5-7-15/h4-7,12,16H,8-11,13H2,1-3H3
• InChIKey: WQFHJESQGSVMDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(4-formylphenyl)methoxy]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(4-formylphenyl)methoxy]piperidine-1-carboxylate
• Synonyms: 1-[(4-Formylbenzyl)oxy]piperidine, N-BOC protected; 4-({[1-(tert-Butoxycarbonyl)piperidin-4-yl]oxy}methyl)benzaldehyde 90%; tert-butyl 4-(4-formylbenzyloxy)piperidine-1-carboxylate

Database IDs

• CAS Number: 1080028-74-5
• MDL Number: MFCD11841070
• PubChem SID: 162075941
• PubChem CID: 33589526

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.488476
• LogD (pH = 7.4): 2.488476
• Log P: 2.488476
• Molar Refractivity: 89.3606 cm^3
• Polarizability: 34.346375 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65.5-67°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 90%