| Specification: |
The CAS register number of (S)-3-(Pyridine-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate is 186452-09-5. It also can be called as 3-(3-Pyridinyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)-2-pyrrolidinecarboxylate and the systematic name about this chemical is 3-(pyridin-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)prolinate. Its molecular formula is C20H28N2O4 and molecular weight is 360.45.
Physical properties about (S)-3-(Pyridine-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate are: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.3; (4)ACD/LogD (pH 7.4): 1.54; (5)ACD/BCF (pH 5.5): 5.06; (6)ACD/BCF (pH 7.4): 8.7; (7)ACD/KOC (pH 5.5): 94.95; (8)ACD/KOC (pH 7.4): 163.33; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 76.57Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 97.17 cm3; (15)Molar Volume: 315.2 cm3; (16)Surface Tension: 47.3 dyne/cm; (17)Density: 1.143 g/cm3; (18)Flash Point: 257.1 °C; (19)Enthalpy of Vaporization: 77.04 kJ/mol; (20)Boiling Point: 501.5 °C at 760 mmHg; (21)Vapour Pressure: 3.45E-10 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: O=C(OCCCc1cccnc1)C2N(C(=O)C(=O)C(C)(C)CC)CCC2
2.InChI: InChI=1/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3
3.InChIKey: OQAHHWOPVDDWHD-UHFFFAOYAR
4.Std. InChI: InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3
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