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

• ChemBase ID: 236469
• Molecular Formular: C18H28BNO2
• Molecular Mass: 301.23142
• Monoisotopic Mass: 301.22130954
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(CN2C(CCC2)C)cc1
• Canonical SMILES: CC1CCCN1Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H28BNO2/c1-14-7-6-12-20(14)13-15-8-10-16(11-9-15)19-21-17(2,3)18(4,5)22-19/h8-11,14H,6-7,12-13H2,1-5H3
• InChIKey: TZAKEDJGYFUVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18781106
• PubChem SID: 164292379
• PubChem CID: 71755720

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.011741
• LogD (pH = 7.4): 2.6173692
• Log P: 4.526
• Molar Refractivity: 86.2156 cm^3
• Polarizability: 35.8688 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.657

Product Information

• Purity: 95%