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

• ChemBase ID: 291154
• Molecular Formular: C21H30BNO5
• Molecular Mass: 387.2776
• Monoisotopic Mass: 387.22170347
• SMILES: O=C(C1CN(C(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CCC1)OCC
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C21H30BNO5/c1-6-26-19(25)16-10-8-12-23(14-16)18(24)15-9-7-11-17(13-15)22-27-20(2,3)21(4,5)28-22/h7,9,11,13,16H,6,8,10,12,14H2,1-5H3
• InChIKey: NLVFARDMEGKIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine-3-carboxylate
• Synonyms: Ethyl 1-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl)piperidine-3-carboxylate

Database IDs

• CAS Number: 1073355-04-0
• MDL Number: MFCD09266178
• PubChem SID: 180676685
• PubChem CID: 46739036

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6149998
• LogD (pH = 7.4): 3.615
• Log P: 3.615
• Molar Refractivity: 102.3305 cm^3
• Polarizability: 41.6089 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%