ethyl 4-{[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]carbamoyl}piperidine-3-carboxylate

• ChemBase ID: 811920
• Molecular Formular: C21H31BN2O5
• Molecular Mass: 402.29224
• Monoisotopic Mass: 402.2326025
• SMILES: C(C1(C)OB(OC1(C)C)c1ccccc1)NC(=O)C1CCNCC1C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CNCCC1C(=O)NCC1(C)OB(OC1(C)C)c1ccccc1
• InChI: InChI=1S/C21H31BN2O5/c1-5-27-19(26)17-13-23-12-11-16(17)18(25)24-14-21(4)20(2,3)28-22(29-21)15-9-7-6-8-10-15/h6-10,16-17,23H,5,11-14H2,1-4H3,(H,24,25)
• InChIKey: IDSLUGHZGVXXCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]carbamoyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 4-{[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]carbamoyl}piperidine-3-carboxylate
• Synonyms: 4-(3-ETHOXYCARBONYLPIPERIDINE)CARBOXAMIDOPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 850411-14-2

CALCULATED PROPERTIES

• Acid pKa: 15.371117
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8291177
• LogD (pH = 7.4): 0.78435236
• Log P: 2.4576
• Molar Refractivity: 104.3933 cm^3
• Polarizability: 43.35453 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%