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

• ChemBase ID: 236209
• Molecular Formular: C18H28BNO2
• Molecular Mass: 301.23142
• Monoisotopic Mass: 301.22130954
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(CN2C(CCC2)C)ccc1
• Canonical SMILES: CC1CCCN1Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H28BNO2/c1-14-8-7-11-20(14)13-15-9-6-10-16(12-15)19-21-17(2,3)18(4,5)22-19/h6,9-10,12,14H,7-8,11,13H2,1-5H3
• InChIKey: YVGVXWIAMMZCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18775787
• PubChem SID: 164292119
• PubChem CID: 71755659

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3392357
• LogD (pH = 7.4): 3.1098146
• Log P: 4.526
• Molar Refractivity: 86.2156 cm^3
• Polarizability: 35.86885 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%