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CAS No.: | 216311-57-8 |
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Name: | (R)-1-N-BENZYL-BETA-PROLINE |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C12H15NO2 |
Molecular Weight: | 205.257 |
Synonyms: | (R)-1-N-Benzyl-beta-proline; |
Density: | 1.205 g/cm3 |
Boiling Point: | 343.1 °C at 760 mmHg |
Flash Point: | 161.3 °C |
PSA: | 40.54000 |
LogP: | 1.53100 |
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The 3-Pyrrolidinecarboxylicacid, 1-(phenylmethyl)-, (3R)-, with CAS registry number 216311-57-8, has the systematic name of (3R)-1-benzylpyrrolidine-3-carboxylic acid. Besides this, it is also called (R)-1-N-Benzyl-beta-proline. And the chemical formula of this chemical is C12H15NO2.
Physical properties of 3-Pyrrolidinecarboxylicacid, 1-(phenylmethyl)-, (3R)-: (1)ACD/LogP: 1.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.1; (4)ACD/LogD (pH 7.4): -1.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 57.28 cm3; (15)Molar Volume: 170.3 cm3; (16)Polarizability: 22.71×10-24cm3; (17)Surface Tension: 53.6 dyne/cm; (18)Density: 1.205 g/cm3; (19)Flash Point: 161.3 °C; (20)Enthalpy of Vaporization: 61.94 kJ/mol; (21)Boiling Point: 343.1 °C at 760 mmHg; (22)Vapour Pressure: 2.76E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H]2CN(Cc1ccccc1)CC2
(2)InChI: InChI=1/C12H15NO2/c14-12(15)11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)/t11-/m1/s1
(3)InChIKey: RLRDUQNUBMAYDS-LLVKDONJBP
(4)Std. InChI: InChI=1S/C12H15NO2/c14-12(15)11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)/t11-/m1/s1
(5)Std. InChIKey: RLRDUQNUBMAYDS-LLVKDONJSA-N