9-Azabicyclo[3.3.1]nonane-9-carboxylicacid, 3-oxo-, 1,1-dimethylethyl ester (512822-27-4)

The N-Boc-9-azabicyclo[3.3.1]nonan-3-one, with the CAS registry number 512822-27-4, has the systematic name of tert-butyl 7-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate. It belongs to the following product categories: Amines and Anilines; Carbonyl Compounds. And the molecular formula of the chemical is C₁₃H₂₁NO₃.

The characteristics of N-Boc-9-azabicyclo[3.3.1]nonan-3-one are as followings: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): 1.37 ; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 46.61 Å²; (9)Index of Refraction: 1.5; (10)Molar Refractivity: 63.45 cm³; (11)Molar Volume: 215.4 cm³; (12)Polarizability: 25.15×10^-24cm³; (13)Surface Tension: 39.7 dyne/cm; (14)Density: 1.11 g/cm³; (15)Flash Point: 161.2 °C; (16)Enthalpy of Vaporization: 58.67 kJ/mol; (17)Boiling Point: 342.9 °C at 760 mmHg; (18)Vapour Pressure: 7.32E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1C2CCCC1CC(=O)C2
(2)InChI: InChI=1/C13H21NO3/c1-13(2,3)17-12(16)14-9-5-4-6-10(14)8-11(15)7-9/h9-10H,4-8H2,1-3H3
(3)InChIKey: YEKYAQUJESJBFI-UHFFFAOYAB