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Name |
1,2-Pyrrolidinedicarboxylicacid, 4-[[[[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl]amino]carbonyl]oxy]-,1-(9H-fluoren-9-ylmethyl) ester, (2S,4R)- |
EINECS | 630-406-9 |
CAS No. | 187223-15-0 | Density | 1.355 g/cm3 |
PSA | 143.50000 | LogP | 4.43360 |
Solubility | N/A | Melting Point |
N/A |
Formula | C28H33N3O8 | Boiling Point | 749.004 °C at 760 mmHg |
Molecular Weight | 539.58 | Flash Point | 406.783 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1,2-Pyrrolidinedicarboxylicacid, 4-[[[[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl]amino]carbonyl]oxy]-,1-(9H-fluoren-9-ylmethyl) ester, (2S-trans)-; |
Article Data | 4 |
The 1, 2-Pyrrolidinedicarboxylicacid, 4-[[[[2-[[(1, 1-dimethylethoxy)carbonyl]amino]ethyl]amino]carbonyl]oxy]-, 1-(9H-fluoren-9-ylmethyl) ester, (2S, 4R)-, with the CAS registry number 187223-15-0, is also known as 4-(2-tert-Butoxycarbonylamino-ethylcarbamoyloxy)-pyrrolidine-1,2-dicarboxylic acid 1-(9H-fluoren-9-ylmethyl) ester. This chemical's molecular formula is C28H33N3O8 and molecular weight is 539.58. What's more, its systematic name is (4R)-4-[({2-[(tert-Butoxycarbonyl)amino]ethyl}carbamoyl)oxy]-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-proline.
Physical properties about 1, 2-Pyrrolidinedicarboxylicacid, 4-[[[[2-[[(1, 1-dimethylethoxy)carbonyl]amino]ethyl]amino]carbonyl]oxy]-, 1-(9H-fluoren-9-ylmethyl) ester, (2S, 4R)- are: (1)ACD/LogP: 4.42; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 11; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 11; (6)Polar Surface Area: 143.5 Å2; (7)Index of Refraction: 1.62; (8)Molar Refractivity: 139.807 cm3; (9)Molar Volume: 398.083 cm3; (10)Polarizability: 55.424×10-24 cm3; (11)Surface Tension: 64.413 dyne/cm; (12)Density: 1.355 g/cm3; (13)Flash Point: 406.783 °C; (14)Enthalpy of Vaporization: 114.568 kJ/mol; (15)Boiling Point: 749.004 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC3c1ccccc1c2ccccc23)N4[C@H](C(=O)O)C[C@@H](OC(=O)NCCNC(=O)OC(C)(C)C)C4
(2) InChI: InChI=1/C28H33N3O8/c1-28(2,3)39-26(35)30-13-12-29-25(34)38-17-14-23(24(32)33)31(15-17)27(36)37-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22-23H,12-16H2,1-3H3,(H,29,34)(H,30,35)(H,32,33)/t17-,23+/m1/s1
(3) InChIKey: PFVAFJSUWCTINJ-HXOBKFHXBW