The Boc-L-beta-Homoproline, with the CAS registry number 56502-01-3, has the systematic name of [(2S)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl]acetic acid. It belongs to the following product categories: β-Homo Amino Acids; Beta amino acids. And the molecular formula of the chemical is C11H19NO4.
The characteristics of Boc-L-beta-Homoproline are as followings: (1)ACD/LogP: 0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 7.46; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 55.84 Å2; (11)Index of Refraction: 1.491; (12)Molar Refractivity: 57.71 cm3; (13)Molar Volume: 199.1 cm3; (14)Polarizability: 22.88×10-24cm3; (15)Surface Tension: 42.7 dyne/cm; (16)Density: 1.151 g/cm3; (17)Flash Point: 169.9 °C; (18)Enthalpy of Vaporization: 66.22 kJ/mol; (19)Boiling Point: 357.4 °C at 760 mmHg; (20)Vapour Pressure: 4.5E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1[C@@H](CCC1)CC(=O)O
(2)InChI: InChI=1/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(12)7-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
(3)InChIKey: GDWKIRLZWQQMIE-QMMMGPOBBW
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