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

• ChemBase ID: 101220
• Molecular Formular: C16H24BNO2
• Molecular Mass: 273.17826
• Monoisotopic Mass: 273.19000941
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(N2CCCC2)ccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)N1CCCC1
• InChI: InChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)13-8-7-9-14(12-13)18-10-5-6-11-18/h7-9,12H,5-6,10-11H2,1-4H3
• InChIKey: ATWXYVDFJLESJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 857283-63-7
• MDL Number: MFCD08271900
• PubChem SID: 162087046
• PubChem CID: 18525743

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4813733
• LogD (pH = 7.4): 4.4902854
• Log P: 4.4904
• Molar Refractivity: 77.6827 cm^3
• Polarizability: 31.785784 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%