tert-butyl N-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]methyl}carbamate

• ChemBase ID: 88731
• Molecular Formular: C17H27BN2O4
• Molecular Mass: 334.21828
• Monoisotopic Mass: 334.20638775
• SMILES: n1cc(cc(c1)CNC(=O)OC(C)(C)C)B1OC(C)(C)C(O1)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H27BN2O4/c1-15(2,3)22-14(21)20-10-12-8-13(11-19-9-12)18-23-16(4,5)17(6,7)24-18/h8-9,11H,10H2,1-7H3,(H,20,21)
• InChIKey: CEWJPZDUJDUMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]methyl}carbamate
• Synonyms: tert-Butyl {[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]methyl}carbamate; 3-{[(tert-Butoxycarbonyl)amino]methyl}-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 5-(Aminomethyl)pyridine-3-boronic acid, pinacol ester, 5-BOC protected

Database IDs

• PubChem SID: 162104684
• PubChem CID: 46739732

CALCULATED PROPERTIES

• Acid pKa: 14.085053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9868662
• LogD (pH = 7.4): 2.9913425
• Log P: 2.9914
• Molar Refractivity: 86.9026 cm^3
• Polarizability: 36.05627 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon