2-ethyl-1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine

• ChemBase ID: 237202
• Molecular Formular: C19H30BNO2
• Molecular Mass: 315.258
• Monoisotopic Mass: 315.23695961
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(CN2C(CCC2)CC)cc1
• Canonical SMILES: CCC1CCCN1Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H30BNO2/c1-6-17-8-7-13-21(17)14-15-9-11-16(12-10-15)20-22-18(2,3)19(4,5)23-20/h9-12,17H,6-8,13-14H2,1-5H3
• InChIKey: DYOJXUDQASRTCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine
• IUPAC Traditional name: 2-ethyl-1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine
• Synonyms: 2-ethyl-1-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine

Database IDs

• MDL Number: MFCD22369907
• PubChem SID: 164293112
• PubChem CID: 71755885

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3564999
• LogD (pH = 7.4): 2.802154
• Log P: 4.9946
• Molar Refractivity: 90.7396 cm^3
• Polarizability: 37.714584 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 5.186

Product Information

• Purity: 95%