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850991-53-6

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Basic Information
CAS No.: 850991-53-6
Name: Ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
Molecular Structure:
Molecular Structure of 850991-53-6 (Ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate)
Formula: C10H15NO3
Molecular Weight: 197.234
Synonyms: 3-azabicyclo[3.2.1]octane-3-carboxylic acid, 6-oxo-, ethyl ester, (1S,5R)-;ethyl (1S,5R)-6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate;
Density: 1.198
Boiling Point: 311.3 °C at 760 mmHg
Flash Point: 142.1 °C
PSA: 46.61000
LogP: 0.99170
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Specification

The Ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate, with the CAS registry number 850991-53-6, has the systematic name of ethyl (1S,5R)-6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate. The molecular formula of the chemical is C10H15NO3.

The characteristics of this chemical are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 21.79; (5)ACD/KOC (pH 7.4): 21.79; (6)#H bond acceptors: 4; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 46.61 Å2; (10)Index of Refraction: 1.514; (11)Molar Refractivity: 49.61 cm3; (12)Molar Volume: 164.6 cm3; (13)Polarizability: 19.66×10-24cm3; (14)Surface Tension: 44.1 dyne/cm; (15)Density: 1.198 g/cm3; (16)Flash Point: 142.1 °C; (17)Enthalpy of Vaporization: 55.22 kJ/mol; (18)Boiling Point: 311.3 °C at 760 mmHg; (19)Vapour Pressure: 0.00057 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCOC(=O)N1C[C@H]2C[C@H](C1)C(=O)C2
(2)InChI: InChI=1/C10H15NO3/c1-2-14-10(13)11-5-7-3-8(6-11)9(12)4-7/h7-8H,2-6H2,1H3/t7-,8+/m0/s1
(3)InChIKey: YMCVBSNHYFZDOU-JGVFFNPUBL