(S)-1-(tert-Butoxycarbonyl)-2-(2-fluorobenzyl)pyrrolidine-2-carboxylic acid

Base Information

• Chemical Name: (S)-1-(tert-Butoxycarbonyl)-2-(2-fluorobenzyl)pyrrolidine-2-carboxylic acid
• CAS No.: 1217635-13-6
• Molecular Formula: C17H22FNO4
• Molecular Weight: 323.36
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70428015
• Wikidata: Q82240776
• Mol file: 1217635-13-6.mol

Synonyms:1217635-13-6;(S)-1-(tert-Butoxycarbonyl)-2-(2-fluorobenzyl)pyrrolidine-2-carboxylic acid;BOC-(S)-ALPHA-(2-FLUORO-BENZYL)-PROLINE;(2S)-2-[(2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic Acid;(S)-1-(tert-Butoxycarbonyl)-2-(2-fluorobenzyl)-pyrrolidine-2-carboxylic acid;DTXSID70428015;MFCD06659155;(S)-1-(tert-Butoxycarbonyl)-2-(2-fluorobenzyl)pyrrolidine-2-carboxylicacid;AKOS016844169;boc-(s)-alpha-(2-fluorobenzyl)proline;PS-12076;1-(tert-Butoxycarbonyl)-2-[(2-fluorophenyl)methyl]-D-proline;(2S)-1-[(tert-butoxy)carbonyl]-2-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid

Chemical Property of (S)-1-(tert-Butoxycarbonyl)-2-(2-fluorobenzyl)pyrrolidine-2-carboxylic acid

Chemical Property:

• Melting Point: 157-160 °C(Solv: ethanol (64-17-5))
• Boiling Point: 444.0±35.0 °C(Predicted)
• PKA: 3.93±0.20(Predicted)
• PSA: 66.84000
• Density: 1.242±0.06 g/cm3(Predicted)
• LogP: 3.16040
• Storage Temp.: 2-8°C
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 323.15328635
• Heavy Atom Count: 23
• Complexity: 462

Purity/Quality:

98.5% ^*data from raw suppliers

Boc-(S)-α-(2-fluoro-benzyl)-proline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CCCC1(CC2=CC=CC=C2F)C(=O)O
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC[C@]1(CC2=CC=CC=C2F)C(=O)O