tert-butyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

• ChemBase ID: 288032
• Molecular Formular: C18H30BNO4
• Molecular Mass: 335.2461
• Monoisotopic Mass: 335.22678885
• SMILES: CC1(C)C(C)(C)OB(C2=CC3N(C(=O)OC(C)(C)C)C(CC3)C2)O1
• Canonical SMILES: O=C(N1C2CCC1C=C(C2)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C18H30BNO4/c1-16(2,3)22-15(21)20-13-8-9-14(20)11-12(10-13)19-23-17(4,5)18(6,7)24-19/h10,13-14H,8-9,11H2,1-7H3
• InChIKey: JNHGCLCLMOCPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• IUPAC Traditional name: tert-butyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• Synonyms: 8-Boc-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene

Database IDs

• CAS Number: 900503-08-4
• PubChem SID: 180673563
• PubChem CID: 53393373

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0957
• LogD (pH = 7.4): 3.0957
• Log P: 3.0957
• Molar Refractivity: 89.241 cm^3
• Polarizability: 36.72821 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%