CAS No.166410-05-5,BOC-4-OXO-L-PROLINE TERT-BUTYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	166410-05-5
Name:	BOC-4-OXO-L-PROLINE TERT-BUTYL ESTER
Article Data:	9

Formula:	C₁₄H₂₃NO₅
Molecular Weight:	285.34
Synonyms:	1,2-Pyrrolidinedicarboxylicacid, 4-oxo-, bis(1,1-dimethylethyl) ester, (2S)- (9CI);1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, bis(1,1-dimethylethyl) ester, (S)-;Di-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;
Density:	1.138 g/cm³
Melting Point:	64-67 °C
Boiling Point:	366.7 ºC at 760 mmHg
Flash Point:	175.6 ºC
PSA:	72.91000
LogP:	1.84450

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Specification

The 1,2-Pyrrolidinedicarboxylicacid,4-oxo-,1,2-bis(1,1-dimethylethyl) ester, (2S)- with CAS registry number of 166410-05-5 is also called N-t-Boc-4-oxo-L-proline tert-butyl ester. The IUPAC name is di-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate. In addition, the molecular formula is C₁₄H₂₃NO₅ and the molecular weight is 285.34. It should be stored in a cool and dry place.

Physical properties about 1,2-Pyrrolidinedicarboxylicacid,4-oxo-,1,2-bis(1,1-dimethylethyl) ester, (2S)- are: (1)ACD/LogP: 1.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.25; (4)ACD/LogD (pH 7.4): 1.25; (5)ACD/BCF (pH 5.5): 5.28; (6)ACD/BCF (pH 7.4): 5.28; (7)ACD/KOC (pH 5.5): 114.59; (8)ACD/KOC (pH 7.4): 114.59; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 72.91 Å²; (13)Index of Refraction: 1.484; (14)Molar Refractivity: 71.77 cm³; (15)Molar Volume: 250.6 cm³; (16)Polarizability: 28.45 ×10^-24cm³; (17)Surface Tension: 41 dyne/cm; (18)Density: 1.138 g/cm³; (19)Flash Point: 175.6 °C; (20)Enthalpy of Vaporization: 61.31 kJ/mol; (21)Boiling Point: 366.7 °C at 760 mmHg; (22)Vapour Pressure: 1.44E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)[C@H]1N(C(=O)OC(C)(C)C)CC(=O)C1
(2)InChI: InChI=1/C14H23NO5/c1-13(2,3)19-11(17)10-7-9(16)8-15(10)12(18)20-14(4,5)6/h10H,7-8H2,1-6H3/t10-/m0/s1
(3)InChIKey: MPNWQUWKRDADHK-JTQLQIEIBH