Trans-1-Boc-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid

Base Information

• Chemical Name: Trans-1-Boc-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid
• CAS No.: 1161787-84-3
• Molecular Formula: C17H20N2O4
• Molecular Weight: 316.35
• Mol file: 1161787-84-3.mol

Synonyms:Trans-1-Boc-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid;BOC-(+/-)-TRANS-4-(2-CYANO-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID;MFCD06659294;AKOS037655588;PS-12695

Chemical Property of Trans-1-Boc-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid

Chemical Property:

• Boiling Point: 492.3±45.0 °C(Predicted)
• PKA: 4.21±0.40(Predicted)
• PSA: 90.63000
• Density: 1.26±0.1 g/cm3(Predicted)
• LogP: 2.53128
• Storage Temp.: 2-8°C
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 316.14230712
• Heavy Atom Count: 23
• Complexity: 516

Purity/Quality:

98%min ^*data from raw suppliers

(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(2-cyanophenyl)pyrrolidine-3-carboxylicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CC(C(C1)C(=O)O)C2=CC=CC=C2C#N
• Isomeric SMILES: CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)C(=O)O)C2=CC=CC=C2C#N