tert-butyl 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate

• ChemBase ID: 807660
• Molecular Formular: C21H33BN2O4
• Molecular Mass: 388.30872
• Monoisotopic Mass: 388.25333795
• SMILES: CC1(C)OB(OC1(C)C)c1cc(ccc1)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C21H33BN2O4/c1-19(2,3)26-18(25)24-13-11-23(12-14-24)17-10-8-9-16(15-17)22-27-20(4,5)21(6,7)28-22/h8-10,15H,11-14H2,1-7H3
• InChIKey: RJUYJGNYCCEDAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
• Synonyms: 3-[4-(TERT-BUTOXYCARBONYL)PIPERAZIN-1-YL]PHENYLBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 540752-87-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.72841
• LogD (pH = 7.4): 4.7285976
• Log P: 4.7286
• Molar Refractivity: 105.8922 cm^3
• Polarizability: 42.885532 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%