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| CAS No.: | 939757-89-8 |
|---|---|
| Name: | 4-Phenyl-1,3-pyrrolidinedicarboxylic acid 1-(tert-butyl) ester |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C16H21NO4 |
| Molecular Weight: | 291.347 |
| Synonyms: | 1-(tert-Butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid;4-Phenyl-1,3-pyrrolidinedicarboxylic acid 1-(tert-butyl) ester;1-(boc)-4-phenylpyrrolidine-3-carboxylic acid |
| Density: | 1.196 g/cm3 |
| Boiling Point: | 441.5 °C at 760 mmHg |
| Flash Point: | 220.8 °C |
| PSA: | 66.84000 |
| LogP: | 2.65960 |
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- Total:30 Page 1 of 1 1
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Specification
The Systematic name about this chemical is 1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid. The cas register number of 1-(tert-Butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid is 939757-89-8. It also can be called as 1,3-pyrrolidinedicarboxylic acid, 4-phenyl-, 1-(1,1-dimethylethyl) ester.
Physical properties about 1-(tert-Butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid are: storage temp: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/BCF (pH 5.5): 3.11; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 35.42; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 55.84 Å2; (12)Index of Refraction: 1.548; (13)Molar Refractivity: 77.37 cm3; (14)Molar Volume: 243.3 cm3; (15)Surface Tension: 48.1 dyne/cm; (16)Density: 1.196 g/cm3; (17)Flash Point: 220.8 °C; (18)Enthalpy of Vaporization: 73.65 kJ/mol; (19)Boiling Point: 441.5 °C at 760 mmHg; (20)Vapour Pressure: 1.43E-08 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: O=C(OC(C)(C)C)N2CC(c1ccccc1)C(C(=O)O)C2
2.InChI: InChI=1/C16H21NO4/c1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)
3.InChIKey: KEWYECRQALNJJM-UHFFFAOYAK
4.Std. InChI: InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19).