(4S,5R)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one

Base Information

• Chemical Name: (4S,5R)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
• CAS No.: 857637-92-4
• Molecular Formula: C18H14 F13 N O2
• Molecular Weight: 523.294
• DSSTox Substance ID: DTXSID80468260
• Nikkaji Number: J2.190.772C
• Wikidata: Q82295411
• Mol file: 857637-92-4.mol

Synonyms:857637-92-4;(4S,5R)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one;2-Oxazolidinone,4-(phenylmethyl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-, (4S,5R)-;CTK5F5734;DTXSID80468260;MFCD09834832;(4S,5R)-(-)-4-BENZYL-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)-2-OXAZOLIDINONE;NS00111589;(4S,5R)-(-)-4-Benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxazolidinone,99%

Chemical Property of (4S,5R)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one

Chemical Property:

• Melting Point: 90-95°C
• Boiling Point: 421.8±40.0 °C(Predicted)
• PKA: 12.58±0.60(Predicted)
• PSA: 41.82000
• Density: 1.460±0.06 g/cm3(Predicted)
• LogP: 5.86510
• XLogP3: 7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 9
• Exact Mass: 523.0816948
• Heavy Atom Count: 34
• Complexity: 732

Purity/Quality:

99% ^*data from raw suppliers

(4S,5R)-(-)-4-Benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxazolidinone, 99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC2C(OC(=O)N2)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Isomeric SMILES: C1=CC=C(C=C1)C[C@H]2[C@H](OC(=O)N2)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

Technology Process of (4S,5R)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one

There total 21 articles about (4S,5R)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.0%

(2S,3R)-2-(ethoxycarbonylamino)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-phenyl-undecan-3-ol (871210-15-0) → (4S,5R)-4-benzyl-5-(1'H,1'H,2'H,2'H-perfluorooctyl)-oxazolidin-2-one (857637-92-4)

Guidance literature:

With sodium hydride; In tetrahydrofuran; at 20 ℃; for 12h;

DOI:10.1021/jo051696n

Reference yield: 84.0%

(3'R,4S,5R)-4-benzyl-3-(3',4'-dimethyl-pentanoyl)-5-(1'H,1'H,2'H,2'H-perfluorooctyl)-2-oxazolidinone (857637-85-5) → (4S,5R)-4-benzyl-5-(1'H,1'H,2'H,2'H-perfluorooctyl)-oxazolidin-2-one (857637-92-4) + (R)-3,4-dimethylpentanoic acid (54665-38-2)

Guidance literature:

With lithium hydroxide; dihydrogen peroxide; In tetrahydrofuran; water; at 0 ℃; for 3h;

DOI:10.1021/ol050956k

Reference yield:

(2S,3R)-2-(benzyloxycarbonylamino)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-phenyl-undecan-3-ol (871210-17-2) → (4S,5R)-4-benzyl-5-(1'H,1'H,2'H,2'H-perfluorooctyl)-oxazolidin-2-one (857637-92-4)

Guidance literature:

With sodium hydride; In tetrahydrofuran;

DOI:10.1021/jo051696n

upstream raw materials:

(2S,3R)-2-(iso-propoxycarbonylamino)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-phenyl-undecan-3-ol

(2S,3R)-2-(ethoxycarbonylamino)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-phenyl-undecan-3-ol

(2S,3R)-2-(benzyloxycarbonylamino)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-phenyl-undecan-3-ol

(3'R,4S,5R)-4-benzyl-3-(3',4'-dimethyl-pentanoyl)-5-(1'H,1'H,2'H,2'H-perfluorooctyl)-2-oxazolidinone

Downstream raw materials:

(E)-(4S,5R)-4-benzyl-3-(2'-butenoyl)-5-(1'H,1'H,2'H,2'H-perfluorooctyl)-2-oxazolidinone

(E)-(4S,5R)-4-benzyl-3-(3'-ethoxycarbonyl-2'-propenoyl)-5-(1'H,1'H,2'H,2'H-perfluorooctyl)-2-oxazolidinone

(E)-(4S,5R)-4-benzyl-3-(3'-phenyl-2'-propenoyl)-5-(1'H,1'H,2'H,2'H-perfluorooctyl)-2-oxazolidinone

(3'R,4S,5R)-4-benzyl-3-(3',4'-dimethyl-pentanoyl)-5-(1'H,1'H,2'H,2'H-perfluorooctyl)-2-oxazolidinone

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