tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase ID: 288536
• Molecular Formular: C16H28BNO4
• Molecular Mass: 309.20882
• Monoisotopic Mass: 309.21113878
• SMILES: O=C(N1CCC=C(B2OC(C)(C)C(C)(C)O2)C1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC=C(C1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C16H28BNO4/c1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17/h9H,8,10-11H2,1-7H3
• InChIKey: KEEIJBAOTMNSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-2H-pyridine-1-carboxylate
• Synonyms: tert-Butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate

Database IDs

• CAS Number: 885693-20-9
• MDL Number: MFCD10697911
• PubChem SID: 180674067
• PubChem CID: 49835909

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6289
• LogD (pH = 7.4): 2.6289
• Log P: 2.6289
• Molar Refractivity: 82.3596 cm^3
• Polarizability: 33.774742 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%