tert-butyl N-[(tert-butoxy)carbonyl]-N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate

• ChemBase ID: 290750
• Molecular Formular: C20H32BN3O6
• Molecular Mass: 421.29558
• Monoisotopic Mass: 421.23841616
• SMILES: O=C(N(c1ncc(B2OC(C)(C)C(O2)(C)C)cn1)C(=O)OC(C)(C)C)OC(C)(C)C
• Canonical SMILES: O=C(N(c1ncc(cn1)B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C20H32BN3O6/c1-17(2,3)27-15(25)24(16(26)28-18(4,5)6)14-22-11-13(12-23-14)21-29-19(7,8)20(9,10)30-21/h11-12H,1-10H3
• InChIKey: SJJXYKAZGIJVQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(tert-butoxy)carbonyl]-N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-(tert-butoxycarbonyl)-N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate
• Synonyms: 2-(N,N-BisBoc-amino)pyrimidine-5-boronic acid, pinacol ester

Database IDs

• CAS Number: 1190423-36-9
• PubChem SID: 180676281
• PubChem CID: 11977092

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.2127
• LogD (pH = 7.4): 4.2127
• Log P: 4.2127
• Molar Refractivity: 105.8299 cm^3
• Polarizability: 43.348972 Å^3
• Polar Surface Area: 100.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%