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162240-68-8

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Basic Information
CAS No.: 162240-68-8
Name: (R)-beta-[[(tert-Butoxy)carbonyl]amino]-1,3-benzodioxole-5-propanoic acid
Molecular Structure:
Molecular Structure of 162240-68-8 ((R)-beta-[[(tert-Butoxy)carbonyl]amino]-1,3-benzodioxole-5-propanoic acid)
Formula: C15H19NO6
Molecular Weight: 309.31
Synonyms: 1,3-Benzodioxole-5-propanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-;
Density: 1.287 g/cm3
Boiling Point: 481.4 °C at 760 mmHg
Flash Point: 245 °C
PSA: 97.58000
LogP: 2.66020
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  • (R)-beta-[[(tert-Butoxy)carbonyl]amino]-1,3-benzodioxole-5-propanoic acid

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Specification

The (R)-beta-[[(tert-Butoxy)carbonyl]amino]-1,3-benzodioxole-5-propanoic acid, with the CAS registry number 162240-68-8, is also known as 1,3-Benzodioxole-5-propanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-. This chemical's molecular formula is C15H19NO6 and molecular weight is 309.31. Its systematic name is called 3-(1,3-benzodioxol-5-yl)-3-[(tert-butoxycarbonyl)amino]propanoic acid.

Physical properties of (R)-beta-[[(tert-Butoxy)carbonyl]amino]-1,3-benzodioxole-5-propanoic acid: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): -0.6; (5)ACD/BCF (pH 5.5): 1.99; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.36; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.551; (13)Molar Refractivity: 76.66 cm3; (14)Molar Volume: 240.1 cm3; (15)Surface Tension: 52.3 dyne/cm; (16)Density: 1.287 g/cm3; (17)Flash Point: 245 °C; (18)Enthalpy of Vaporization: 78.59 kJ/mol; (19)Boiling Point: 481.4 °C at 760 mmHg; (20)Vapour Pressure: 4.44E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NC(c1ccc2OCOc2c1)CC(=O)O
(2)InChI: InChI=1/C15H19NO6/c1-15(2,3)22-14(19)16-10(7-13(17)18)9-4-5-11-12(6-9)21-8-20-11/h4-6,10H,7-8H2,1-3H3,(H,16,19)(H,17,18)
(3)InChIKey: UOQWIQGAZKFCDC-UHFFFAOYAA