ethyl 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine-3-carboxylate

• ChemBase ID: 101653
• Molecular Formular: C21H30BNO5
• Molecular Mass: 387.2776
• Monoisotopic Mass: 387.22170347
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(C(=O)N2CC(C(=O)OCC)CCC2)cc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C21H30BNO5/c1-6-26-19(25)16-8-7-13-23(14-16)18(24)15-9-11-17(12-10-15)22-27-20(2,3)21(4,5)28-22/h9-12,16H,6-8,13-14H2,1-5H3
• InChIKey: YQADGHATUTVIEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine-3-carboxylate
• Synonyms: 4-(3-Ethoxycarbonylpiperidine)carboxamidophenylboronic acid, pinacol ester; Ethyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine-3-carboxylate; 4-(3-Ethoxycarbonyl-1-piperidinylcarbonyl)benzeneboronic acid pinacol ester; 4-[3-(乙氧羰基)哌啶-1-羰基]苯硼酸频哪酯

Database IDs

• CAS Number: 850411-14-2
• MDL Number: MFCD06657751
• PubChem SID: 162086851
• PubChem CID: 17998917

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.615
• LogD (pH = 7.4): 3.615
• Log P: 3.615
• Molar Refractivity: 102.3305 cm^3
• Polarizability: 41.609722 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%; 98%