Tert-butyl 2-(4-(methoxycarbonyl)-2-methylphenyl)pyrrolidine-1-carboxylate , CAS No.914299-15-3

CAS: 914299-15-3 Cat. No.: T980212 Molecular Weight: 319.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)C(=O)OC)C2CCCN2C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 2-(4-methoxycarbonyl-2-methylphenyl)pyrrolidine-1-carboxylate
• InChIKey: MZSGCJXSOIQHTA-UHFFFAOYSA-N
• INCHI: 1S/C18H25NO4/c1-12-11-13(16(20)22-5)8-9-14(12)15-7-6-10-19(15)17(21)23-18(2,3)4/h8-9,11,15H,6-7,10H2,1-5H3
• Molecular Weight: 319.400

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: Benzoic acid esters Pyrrolidine carboxylic acids Benzoyl derivatives Toluenes Pyrroles Methyl esters Carbamate esters Tertiary amines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrrolidine - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Toluene - Monocyclic benzene moiety - Benzenoid - Pyrrole - Methyl ester - Carbamic acid ester - Carboxylic acid ester - Amino acid or derivatives - Tertiary amine - Azacycle - Carboxylic acid derivative - Amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen 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: 319.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 319.178 Da
• Monoisotopic Mass: 319.178 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 443.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1