ETHYL N-(TERT-BUTOXYCARBONYL)OXAMATE

The Acetic acid,2-[[(1,1-dimethylethoxy)carbonyl]amino]-2-oxo-, ethyl ester, with CAS registry number 216959-34-1, belongs to the following product categories: (1)N-BOC; (2)Amine ProtectionProtection and Derivatization; (3)Others; (4)Peptide Synthesis; (5)Protecting and Derivatizing Reagents; (6)Specialty Synthesis. It has the systematic name of ethyl [(tert-butoxycarbonyl)amino](oxo)acetate. This chemical is a kind of clear colorless to pale yellow liquid. And it should be stored at the temperature of −20°C.

Physical properties of Acetic acid,2-[[(1,1-dimethylethoxy)carbonyl]amino]-2-oxo-, ethyl ester: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.16; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 4.51; (6)ACD/BCF (pH 7.4): 3.6; (7)ACD/KOC (pH 5.5): 102.18; (8)ACD/KOC (pH 7.4): 81.62; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 72.91 Å²; (13)Index of Refraction: 1.448; (14)Molar Refractivity: 50.88 cm³; (15)Molar Volume: 190 cm³; (16)Polarizability: 20.17×10^-24cm³; (17)Surface Tension: 36.7 dyne/cm; (18)Density: 1.142 g/cm³.

Preparation: this chemical can be prepared by 2-methyl-propan-2-ol and ethoxalyl isocyanate. This reaction will need reagent toluene. The reaction temperature is 40 ℃.

When you are using this chemical, please be cautious about it as the following:
The Acetic acid,2-[[(1,1-dimethylethoxy)carbonyl]amino]-2-oxo-, ethyl ester irritates to eyes, respiratory system and skin. And this chemical is harmful if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NC(=O)C(=O)OCC
(2)InChI: InChI=1/C9H15NO5/c1-5-14-7(12)6(11)10-8(13)15-9(2,3)4/h5H2,1-4H3,(H,10,11,13)
(3)InChIKey: DSDQWJVXMDHQLK-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C9H15NO5/c1-5-14-7(12)6(11)10-8(13)15-9(2,3)4/h5H2,1-4H3,(H,10,11,13)
(5)Std. InChIKey: DSDQWJVXMDHQLK-UHFFFAOYSA-N