4-BENZYLOXY-1-TERT-BUTOXYCARBONYLINDOLE-2-BORONIC ACID

The IUPAC name of 1H-Indole-1-carboxylicacid, 2-borono-4-(phenylmethoxy)-, 1-(1,1-dimethylethyl) ester is [1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyindol-2-yl]boronic acid. With the CAS registry number 850568-52-4, it is also named as 1-(Tert-butoxycarbonyl)-4-(benzyloxy)-1H-indol-2-yl-2-boronic acid. The product's categories are Blocks; Boronic Acids; Indoles Oxindoles. In addition, its molecular formula is C₂₀H₂₂BNO₅ and its molecular weight is 367.2.

The other characteristics of 1H-Indole-1-carboxylicacid, 2-borono-4-(phenylmethoxy)-, 1-(1,1-dimethylethyl) ester can be summarized as: (1)ACD/LogP: 4.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.8; (4)ACD/LogD (pH 7.4): 4.75; (5)ACD/BCF (pH 5.5): 2631.64; (6)ACD/BCF (pH 7.4): 2307.63; (7)ACD/KOC (pH 5.5): 9762.76; (8)ACD/KOC (pH 7.4): 8560.78; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 58.92 Å²; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 101.17 cm³; (15)Molar Volume: 312.2 cm³; (16)Polarizability: 40.1×10^-24cm³; (17)Surface Tension: 42.3 dyne/cm; (18)Density: 1.17 g/cm³; (19)Flash Point: 295.3 °C; (20)Melting Point: 102-104 °C; (21)Enthalpy of Vaporization: 89.26 kJ/mol; (22)Boiling Point: 564.7 °C at 760 mmHg; (23)Vapour Pressure: 1.36E-13 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC(C)(C)C)n3c2cccc(OCc1ccccc1)c2cc3B(O)O
(2)InChI: InChI=1/C20H22BNO5/c1-20(2,3)27-19(23)22-16-10-7-11-17(15(16)12-18(22)21(24)25)26-13-14-8-5-4-6-9-14/h4-12,24-25H,13H2,1-3H3
(3)InChIKey: YXJBIADEQVCONT-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C20H22BNO5/c1-20(2,3)27-19(23)22-16-10-7-11-17(15(16)12-18(22)21(24)25)26-13-14-8-5-4-6-9-14/h4-12,24-25H,13H2,1-3H3
(5)Std. InChIKey: YXJBIADEQVCONT-UHFFFAOYSA-N