Trans-1-Boc-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid , CAS No.1212102-71-0

CAS: 1212102-71-0 Cat. No.: T951198 PubChem CID: 44828611

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC(C(C1)C(=O)O)C2=CC=CC=C2Cl
• IUPAC Name: (3R,4S)-4-(2-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
• InChIKey: PGJXFBYJBMDMRZ-NEPJUHHUSA-N
• INCHI: 1S/C16H20ClNO4/c1-16(2,3)22-15(21)18-8-11(12(9-18)14(19)20)10-6-4-5-7-13(10)17/h4-7,11-12H,8-9H2,1-3H3,(H,19,20)/t11-,12+/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)C(=O)O)C2=CC=CC=C2Cl
• PubChem CID: 44828611

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Pyrrolidine carboxylic acids Chlorobenzenes Aryl chlorides Pyrroles Carbamate esters Tertiary amines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Pyrrole - Amino acid or derivatives - Amino acid - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 325.790 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 325.108 Da
• Monoisotopic Mass: 325.108 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 434.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1