(4s,5r)-3-Benzoyl-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid

Base Information

• Chemical Name: (4s,5r)-3-Benzoyl-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid
• CAS No.: 153652-70-1
• Molecular Formula: C19H19NO4
• Molecular Weight: 325.364
• DSSTox Substance ID: DTXSID40436066
• Nikkaji Number: J926.718B
• Wikidata: Q72440280
• Mol file: 153652-70-1.mol

Synonyms:153652-70-1;(4s,5r)-3-benzoyl-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid;(4S,5R)-3-benzoyl-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid;(4S,5R)-3-Benzoyl-2,2-dimethyl-4-phenyl-oxazolidine-5-carboxylic acid;trans-3-Benzoyl-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid;197717-81-0;SCHEMBL6857415;DTXSID40436066;BCP13719;MFCD11046552;AKOS015839086;AKOS015888973;AC-9032;AM84492;DS-0593;(4S)-2,2-Dimethyl-3-benzoyl-4beta-phenyloxazolidine-5alpha-carboxylic acid;(4S-trans) -3-Benzoyl-2,2-dimethyl-4-phenyl-5-oxazolidinecarboxylic acid;(4S-trans)-3-Benzoyl-2,2-dimethyl-4-phenyl-5-oxazolidinecarboxylic Acid

Chemical Property of (4s,5r)-3-Benzoyl-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 175-176 °C
• Refractive Index: 1.589
• Boiling Point: 530.377 °C at 760 mmHg
• PKA: 2.97±0.60(Predicted)
• Flash Point: 274.562 °C
• PSA: 66.84000
• Density: 1.239 g/cm³
• LogP: 3.02750
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 325.13140809
• Heavy Atom Count: 24
• Complexity: 478

Purity/Quality:

99%, ^*data from raw suppliers

(4S,5R)-3-Benzoyl-2,2-dimethyl-4-phenyloxazolidine-5-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(N(C(C(O1)C(=O)O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3)C
• Isomeric SMILES: CC1(N([C@H]([C@@H](O1)C(=O)O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3)C

Technology Process of (4s,5r)-3-Benzoyl-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid

There total 15 articles about (4s,5r)-3-Benzoyl-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid 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: 97.0%

(4S-trans)-3-benzoyl-2,2-dimethyl-4-phenyl-5-oxazolidinecarboxylic acid ethyl ester (182615-45-8) → (4S,5R)-3-Benzoyl-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid (153652-70-1)

Guidance literature:

(4S-trans)-3-benzoyl-2,2-dimethyl-4-phenyl-5-oxazolidinecarboxylic acid ethyl ester; With lithium hydroxide; In tetrahydrofuran; water; at 20 ℃; for 0.583333h;

With hydrogenchloride; In water;

Reference yield: 86.0%

Methyl (4S,5R)-3-benzoyl-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylate (202390-84-9) → (4S,5R)-3-Benzoyl-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid (153652-70-1)

Guidance literature:

With lithium hydroxide; water; In methanol; Ambient temperature;

DOI:10.1246/cl.1998.3

Reference yield:

methyl (2R,3S)-3-benzoylamino-2-hydroxy-3-phenylpropanoate (32981-85-4) → (4S,5R)-3-Benzoyl-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid (153652-70-1)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. PTSA / 80 °C

2: LiOH / H₂O / 0.33 h / 0 °C

With lithium hydroxide; toluene-4-sulfonic acid; In water;

DOI:10.1016/S0960-894X(03)00543-2

upstream raw materials:

Methyl (4S,5R)-3-benzoyl-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylate

(4S-trans)-3-benzoyl-2,2-dimethyl-4-phenyl-5-oxazolidinecarboxylic acid ethyl ester

(E)-isopropyl cinnamate

methyl (2R,3S)-3-benzoylamino-2-hydroxy-3-phenylpropanoate

Downstream raw materials:

(4S-trans)-3-benzoyl-2,2-dimethyl-4-phenyl-5-oxazolidinecarboxylic acid ethyl ester

C₃₄H₂₈N₄O₆

C₂₄H₂₄N₄O₆

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