1-tert-butyl 4-ethyl 4-[(4-methoxyphenyl)methyl]piperidine-1,4-dicarboxylate

• ChemBase ID: 140180
• Molecular Formular: C21H31NO5
• Molecular Mass: 377.47454
• Monoisotopic Mass: 377.2202231
• SMILES: CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H31NO5/c1-6-26-18(23)21(15-16-7-9-17(25-5)10-8-16)11-13-22(14-12-21)19(24)27-20(2,3)4/h7-10H,6,11-15H2,1-5H3
• InChIKey: ATPUNTGXNVYYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-ethyl 4-[(4-methoxyphenyl)methyl]piperidine-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-ethyl 4-[(4-methoxyphenyl)methyl]piperidine-1,4-dicarboxylate
• Synonyms: 4-[(4-Methoxyphenyl)methyl]-1,4-piperidinedicarboxylic acid 1-(1,1-dimethylethyl) 4-ethyl ester; Ethyl N-Boc-4-(4-methoxybenzyl)piperidine-4-carboxylate; N-Boc-4-(4-甲氧基苄基)哌啶-4-羧酸乙酯

Database IDs

• CAS Number: 932710-58-2
• MDL Number: MFCD09265072
• PubChem SID: 24885185; 162234424
• PubChem CID: 16218273

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.642843
• LogD (pH = 7.4): 3.642843
• Log P: 3.642843
• Molar Refractivity: 103.2483 cm^3
• Polarizability: 40.57714 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H31NO5

DETAILS

Sigma Aldrich - 673897

Packaging
1 g in glass bottle