tert-butyl N-(4-{hydroxy[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl}pyridin-2-yl)carbamate

• ChemBase ID: 180350
• Molecular Formular: C16H27BN2O5
• Molecular Mass: 338.20698
• Monoisotopic Mass: 338.20130237
• SMILES: c1(cc(ccn1)B(OC(C)(C)C(O)(C)C)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1nccc(c1)B(OC(C(O)(C)C)(C)C)O
• InChI: InChI=1S/C16H27BN2O5/c1-14(2,3)23-13(20)19-12-10-11(8-9-18-12)17(22)24-16(6,7)15(4,5)21/h8-10,21-22H,1-7H3,(H,18,19,20)
• InChIKey: ZVYRJZWPPRVOAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-{hydroxy[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl}pyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-{hydroxy[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl}pyridin-2-yl)carbamate
• Synonyms: 2-(tert-Butoxycarbonylamino)pyridine-4-boronic acid pinacol ester

Database IDs

• CAS Number: 1095708-32-9
• PubChem SID: 164236260
• PubChem CID: 66545381

CALCULATED PROPERTIES

• Acid pKa: 8.7228775
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.778222
• LogD (pH = 7.4): 2.7584386
• Log P: 2.7785
• Molar Refractivity: 87.9409 cm^3
• Polarizability: 35.506714 Å^3
• Polar Surface Area: 100.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true