(S)-Benzyl 2-methyl-3-oxopiperazine-1-carboxylate - ≥95% , CAS No.1373232-22-4

CAS: 1373232-22-4 Cat. No.: B733796 Peso molecular: 248.28 PubChem CID: 54227046

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1C(=O)NCCN1C(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl (2S)-2-methyl-3-oxopiperazine-1-carboxylate
• InChIKey: QGOPZRYPDFSHOY-JTQLQIEISA-N
• INCHI: 1S/C13H16N2O3/c1-10-12(16)14-7-8-15(10)13(17)18-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,16)/t10-/m0/s1
• Isómeros SMILES: C[C@H]1C(=O)NCCN1C(=O)OCC2=CC=CC=C2
• PubChem CID: 54227046
• Peso molecular: 248.28

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 Alanine 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: Alanine and derivatives
• Alternative Parents: Benzyloxycarbonyls Piperazine carboxylic acids Carbamate esters Organic carbonic acids and derivatives Lactams Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alanine or derivatives - Benzyloxycarbonyl - Piperazine-1-carboxylic acid - Benzenoid - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Carbamic acid ester - Carbonic acid derivative - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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: 248.280 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 248.116 Da
• Monoisotopic Mass: 248.116 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 313.000
• 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