1,2-Aziridinedicarboxylicacid, bis(1,1-dimethylethyl) ester, (S)- (9CI) (178602-42-1)

The (S)-Bis(tert-butyl) aziridine-1,2-dicarboxylate with the CAS number 178602-42-1 is also called 1,2-Aziridinedicarboxylicacid, bis(1,1-dimethylethyl) ester, (S)- (9CI). The systematic name is di-tert-butyl (2S)-aziridine-1,2-dicarboxylate. Its molecular formula is C₁₂H₂₁NO₄. The product category is chiral chemicals.

The properties of the chemical are: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 10; (6)ACD/BCF (pH 7.4): 10; (7)ACD/KOC (pH 5.5): 176; (8)ACD/KOC (pH 7.4): 176; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.61 Å²; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 62.419 cm³; (15)Molar Volume: 218.664 cm³; (16)Polarizability: 24.745×10^-24cm³; (17)Surface Tension: 39.727 dyne/cm; (18)Enthalpy of Vaporization: 53.089 kJ/mol; (19)Vapour Pressure: 0.002 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)[C@H]1N(C(=O)OC(C)(C)C)C1
(2)InChI: InChI=1/C12H21NO4/c1-11(2,3)16-9(14)8-7-13(8)10(15)17-12(4,5)6/h8H,7H2,1-6H3/t8-,13?/m0/s1
(3)InChIKey: HADPXKYCDSMWJQ-OADYLZGLBE