Tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate , CAS No.1093957-22-2

CAS: 1093957-22-2 Cat. No.: T1002259 Peso molecular: 320.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCCC1C(=O)NC2=CC=C(C=C2)OC
• IUPAC Name: tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
• InChIKey: HATYGGPOZXRCMP-UHFFFAOYSA-N
• INCHI: 1S/C17H24N2O4/c1-17(2,3)23-16(21)19-11-5-6-14(19)15(20)18-12-7-9-13(22-4)10-8-12/h7-10,14H,5-6,11H2,1-4H3,(H,18,20)
• Peso molecular: 320.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: Alpha amino acid amides Methoxyanilines Anilides Pyrrolidinecarboxamides Pyrrolidine carboxylic acids Phenoxy compounds N-arylamides Methoxybenzenes Anisoles Alkyl aryl ethers Carbamate esters Secondary carboxylic acid amides Organic carbonic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid amide - Methoxyaniline - Anilide - Phenoxy compound - Anisole - Pyrrolidine-2-carboxamide - Phenol ether - Pyrrolidine carboxylic acid - Methoxybenzene - Pyrrolidine carboxylic acid or derivatives - N-arylamide - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Pyrrolidine - Carboxamide group - Carbonic acid derivative - Secondary carboxylic acid amide - Ether - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Propiedades químicas y físicas

• Peso molecular: 320.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 320.174 Da
• Monoisotopic Mass: 320.174 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 425.000
• 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