(1S,3S,4R)-Methyl 2-((R)-1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

Base Information

• Chemical Name: (1S,3S,4R)-Methyl 2-((R)-1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
• CAS No.: 130194-96-6
• Molecular Formula: C16H19NO2
• Molecular Weight: 257.332
• European Community (EC) Number: 807-723-8
• DSSTox Substance ID: DTXSID101128993
• Nikkaji Number: J2.121.596A
• Mol file: 130194-96-6.mol

Synonyms:130194-96-6;(1S,3S,4R)-Methyl 2-((R)-1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;Methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;methyl (1S,3S,4R)-2-((R)-1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;Methyl (1S,3S,4R)-2-((1R)-1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;SCHEMBL982735;PWUWUKQPSOGOPL-BEAPCOKYSA-N;DTXSID101128993;MFCD28404584;CS-0057791;W19605;(1S,3S,4R)-Methyl2-((R)-1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;(1S,3S,4R)-2-((R)-1-Phenyl-ethyl)-2-aza-bicyclo[2.2.1]hept-5-ene-3-carboxylic acid methyl ester

Chemical Property of (1S,3S,4R)-Methyl 2-((R)-1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

Chemical Property:

• Appearance/Colour: white solid
• Melting Point: 47 - 48 °C
• PSA: 29.54000
• LogP: 2.48740
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 257.141578849
• Heavy Atom Count: 19
• Complexity: 373

Purity/Quality:

99.9% ^*data from raw suppliers

(1S,3S,4R)-Methyl2-((R)-1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC=CC=C1)N2C3CC(C2C(=O)OC)C=C3
• Isomeric SMILES: C[C@H](C1=CC=CC=C1)N2[C@H]3C[C@@H]([C@H]2C(=O)OC)C=C3

Technology Process of (1S,3S,4R)-Methyl 2-((R)-1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

There total 13 articles about (1S,3S,4R)-Methyl 2-((R)-1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate 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: 32.4%

cyclopenta-1,3-diene (542-92-7,25568-84-7,7313-32-8) + ((R)-1-phenylethylimino)-acetic acid methyl ester → methyl (1R,3S,4S)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate + methyl (1S,3R,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate + methyl (1R,3R,4S)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate + (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid methyl ester (130194-96-6)

Guidance literature:

((R)-1-phenylethylimino)-acetic acid methyl ester; With chloro-trimethyl-silane; In methanol; toluene; at 0 - 5 ℃; for 2h; Large scale;

cyclopenta-1,3-diene; In methanol; toluene; at -10 - 5 ℃; for 3h; Solvent; Reagent/catalyst; Temperature; Time; Large scale;

DOI:10.1021/op049828m

Reference yield:

methyl (2Z)-{[(1R)-1-phenylethyl]imino}acetate (851390-41-5) + cyclopenta-1,3-diene (542-92-7,25568-84-7,7313-32-8) → (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid methyl ester (130194-96-6)

Guidance literature:

With 3,3,3-Trifluoropropionic acid; In 2,2,2-trifluoroethanol; at -10 ℃;

Reference yield:

(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid methyl ester (130195-74-3) + cyclopenta-1,3-diene (542-92-7,25568-84-7,7313-32-8) → (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid methyl ester (130194-96-6)

Guidance literature:

With boron trifluoride diethyl etherate; trifluoroacetic acid; In dichloromethane; at -78 ℃; for 5h;

DOI:10.1016/0040-4039(90)80136-A

upstream raw materials:

methyl N-(1-phenylethyl)-α-iminoacetate

cyclopenta-1,3-diene

Methyl glyoxylate

rac-methylbenzylamine

Downstream raw materials:

(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid 2-tert-butyl ester 3-methyl ester

cyclopentylglycine methyl ester

(1R,3R,4S)-N-tert-butoxycarbonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

(1R,3S,4S)-2-aza-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid 2-tert-butyl ester

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