Carbamic acid,N-[(3S)-2-oxo-3-oxetanyl]-, 1,1-dimethylethyl ester (98541-64-1)

The N-(tert-Butoxycarbonyl)-L-serine beta-lactone with the CAS number 98541-64-1 is also called Carbamic acid,N-[(3S)-2-oxo-3-oxetanyl]-, 1,1-dimethylethyl ester. The systematic name is tert-butyl [(3S)-2-oxooxetan-3-yl]carbamate. Its molecular formula is C₈H₁₃NO₄. This chemical belongs to the following product categories: (1)Amines (Chiral); (2)Chiral Building Blocks; (3)Oxetanes; (4)Simple 4-Membered Ring Compounds; (5)Synthetic Organic Chemistry; (6)Amino Acids & Derivatives; (7)Inhibitors. It is an important lactone inhibitor.

The properties of the chemical are: (1)ACD/LogP: -0.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.39; (4)ACD/LogD (pH 7.4): -0.39; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.67; (8)ACD/KOC (pH 7.4): 14.66; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.473; (14)Molar Refractivity: 44.38 cm³; (15)Molar Volume: 158 cm³; (16)Polarizability: 17.59×10^-24cm³; (17)Surface Tension: 38.7 dyne/cm; (18)Enthalpy of Vaporization: 56.05 kJ/mol; (19)Vapour Pressure: 0.000349 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@@H]1C(=O)OC1
(2)InChI: InChI=1/C8H13NO4/c1-8(2,3)13-7(11)9-5-4-12-6(5)10/h5H,4H2,1-3H3,(H,9,11)/t5-/m0/s1
(3)InChIKey: HRJDEHQWXAPGBG-YFKPBYRVBD