(S)-4-benzyl 1-tert-butyl 2-methylpiperazine-1,4-dicarboxylate , CAS No.128102-16-9

CAS: 128102-16-9 Cat. No.: S1275047 Peso molecular: 334.4 PubChem CID: 29920759

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1CN(CCN1C(=O)OC(C)(C)C)C(=O)OCC2=CC=CC=C2
• IUPAC Name: 4-O-benzyl 1-O-tert-butyl (2R)-2-methylpiperazine-1,4-dicarboxylate
• InChIKey: KEFLVDKHKWYORF-CQSZACIVSA-N
• INCHI: 1S/C18H26N2O4/c1-14-12-19(10-11-20(14)17(22)24-18(2,3)4)16(21)23-13-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3/t14-/m1/s1
• Isómeros SMILES: C[C@@H]1CN(CCN1C(=O)OC(C)(C)C)C(=O)OCC2=CC=CC=C2
• PubChem CID: 29920759
• Peso molecular: 334.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Piperazine carboxylic acids Carbamate esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Piperazine-1-carboxylic acid - Piperazine - 1,4-diazinane - Carbamic acid ester - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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: 334.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 334.189 Da
• Monoisotopic Mass: 334.189 Da
• Topological Polar Surface Area: 59.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 441.000
• 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