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| CAS No.: | 99735-30-5 |
|---|---|
| Name: | 1-BENZYL-3-(TERT-BUTOXYCARBONYLAMINO)PYRROLIDINE |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C16H24N2O2 |
| Molecular Weight: | 276.379 |
| Synonyms: | Carbamicacid, [1-(phenylmethyl)-3-pyrrolidinyl]-, 1,1-dimethylethyl ester (9CI);1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine; |
| Density: | 1.08 g/cm3 |
| Melting Point: | 113 °C |
| Boiling Point: | 385.1 °C at 760 mmHg |
| Flash Point: | 186.7 °C |
| Hazard Symbols: | R36/37/38:; |
| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 41.57000 |
| LogP: | 3.11440 |
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- 99810-76-1tert-Butylboronic acid pinacol ester
- Total:30 Page 1 of 1 1
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Specification
The (R)-1-Benzyl-3-(Boc-amino)pyrrolidine with cas registry number of 99735-30-5, belongs to the following product categories: (1)3-Aminopyrrolidines; (2)3-Aminopyrrolidines (Racemic). Its systematic name and IUPAC name are the same, which is tert-butyl (1-benzylpyrrolidin-3-yl)carbamate.
Physical properties about this chemical are: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.01; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.4; (7)ACD/KOC (pH 5.5): 1.21; (8)ACD/KOC (pH 7.4): 44.12; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 32.78 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 80.38 cm3; (15)Molar Volume: 253.7 cm3; (16)Polarizability: 31.86×10-24cm3; (17)Surface Tension: 42.8 dyne/cm; (18)Enthalpy of Vaporization: 63.39 kJ/mol; (19)Vapour Pressure: 3.89E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NC2CCN(Cc1ccccc1)C2;
(2)InChI: InChI=1/C16H24N2O2/c1-16(2,3)20-15(19)17-14-9-10-18(12-14)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,17,19);
(3)InChIKey: PHOIDJGLYWEUEK-UHFFFAOYAS