(3S,4R)-1-(tert-butoxycarbonyl)-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid

Base Information

• Chemical Name: (3S,4R)-1-(tert-butoxycarbonyl)-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
• CAS No.: 959580-33-7
• Molecular Formula: C17H20N2O4
• Molecular Weight: 316.35
• DSSTox Substance ID: DTXSID301140985
• Mol file: 959580-33-7.mol

Synonyms:959580-33-7;(3S,4R)-1-(tert-butoxycarbonyl)-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid;(3S,4R)-4-(3-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;Trans-1-Boc-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid;(3S,4R)-4-(3-Cyanophenyl)-1,3-pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl) Ester;ZHFKFVXDOBTIEP-UONOGXRCSA-N;DTXSID301140985;PS-12697;(3S,4R)-1-(tert-butoxycarbonyl)-4-(3-cyanophenyl)pyrrolidine-3-carboxylicacid;1-(1,1-Dimethylethyl) (3S,4R)-4-(3-cyanophenyl)-1,3-pyrrolidinedicarboxylate

Chemical Property of (3S,4R)-1-(tert-butoxycarbonyl)-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid

Chemical Property:

• PSA: 90.63000
• LogP: 2.53128
• 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:

99% ^*data from raw suppliers

(3S,4R)-4-(3-Cyanophenyl)-1,3-pyrrolidinedicarboxylicAcid1-(1,1-Dimethylethyl)Ester ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CC(C(C1)C(=O)O)C2=CC=CC(=C2)C#N
• Isomeric SMILES: CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)C(=O)O)C2=CC=CC(=C2)C#N
• Uses: (3S,4R)-4-(3-Cyanophenyl)-1,3-pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl) Ester is a useful synthetic intermediate.