AC1Ocutn , CAS No.94102-66-6

CAS: 94102-66-6 Cat. No.: A1230981 Número CE: 686-316-5 PubChem CID: 6950970

Storage

Room temperature

Shipped In

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Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

• Sorrisos canónicos: COC1=CC(=CC2=CC=CC=C21)NC(=O)C3CCC(=O)N3
• IUPAC Name: (2S)-N-(4-methoxynaphthalen-2-yl)-5-oxopyrrolidine-2-carboxamide
• InChIKey: KUOSNZTWNCPQEW-ZDUSSCGKSA-N
• INCHI: 1S/C16H16N2O3/c1-21-14-9-11(8-10-4-2-3-5-12(10)14)17-16(20)13-6-7-15(19)18-13/h2-5,8-9,13H,6-7H2,1H3,(H,17,20)(H,18,19)/t13-/m0/s1
• SMILES isoméricas: COC1=CC(=CC2=CC=CC=C21)NC(=O)[C@@H]3CCC(=O)N3
• CAS alternativo: 94102-66-6
• PubChem CID: 6950970

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe 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
• Classe: 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 Naphthalenes Methoxyanilines Pyrrolidinecarboxamides N-arylamides Anisoles Alkyl aryl ethers Pyrrolidine-2-ones Secondary carboxylic acid amides Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid amide - Naphthalene - Methoxyaniline - Anisole - Phenol ether - Pyrrolidine carboxylic acid or derivatives - N-arylamide - Pyrrolidine-2-carboxamide - Alkyl aryl ether - Benzenoid - 2-pyrrolidone - Pyrrolidone - Pyrrolidine - Secondary carboxylic acid amide - Lactam - Carboxamide group - Organoheterocyclic compound - Azacycle - Ether - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 284.310 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 284.116 Da
• Monoisotopic Mass: 284.116 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 412.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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