(S)-1-Boc-4-oxopiperidina-2-carboxilato de etilo - ≥95% , CAS No.180854-44-8

CAS: 180854-44-8 Cat. No.: E168045 Peso molecular: 271.31 Número EC: 695-467-6

GRADE & PURITY ≥95%

Synonyms

MFCD15071881 | A881062 | DS-8025 | AKOS025290208 | Ethyl (S)-1-Boc-4-oxopiperidine-2-carboxylate, 97% | (S)-1-tert-Butyl 2-ethyl 4-oxopiperidine-1,2-dicarboxylate | 1,2-Piperidinedicarboxylic acid, 4-oxo-, 1-(1,1-dimethylethyl) 2-ethyl ester, (2S)- | Ethy

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD15071881 | A881062 | DS-8025 | AKOS025290208 | Ethyl (S)-1-Boc-4-oxopiperidine-2-carboxylate, 97% | (S)-1-tert-Butyl 2-ethyl 4-oxopiperidine-1, 2-dicarboxylate | 1, 2-Piperidinedicarboxylic acid, 4-oxo-, 1-(1, 1-dimethylethyl) 2-ethyl ester, (2S)- | Ethy

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488197446
• Sonrisas canónicas: CCOC(=O)C1CC(=O)CCN1C(=O)OC(C)(C)C
• IUPAC Name: 1-O-tert-butyl 2-O-ethyl (2S)-4-oxopiperidine-1,2-dicarboxylate
• InChIKey: YAVQLRUBKDCOCI-JTQLQIEISA-N
• INCHI: 1S/C13H21NO5/c1-5-18-11(16)10-8-9(15)6-7-14(10)12(17)19-13(2,3)4/h10H,5-8H2,1-4H3/t10-/m0/s1
• Isómeros SMILES: CCOC(=O)[C@@H]1CC(=O)CCN1C(=O)OC(C)(C)C
• WGK Alemania: 3
• Peso molecular: 271.31
• Reaxy-Rn: 4297140
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4297140&ln=

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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Piperidinecarboxylic acids Piperidinones Carbamate esters Cyclic ketones Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Piperidinecarboxylic acid - Piperidinone - Piperidine - Carbamic acid ester - Carboxylic acid ester - Ketone - Cyclic ketone - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

• Sensibilidad: Moisture sensitive
• Índice de refracción: 1.464
• Rotación específica [α]: [α]22/D −12.0°, c = 0.5 in chloroform
• Punto de inflamación (°F): >230 °F
• Punto de inflamación (°C): >110 °C
• Peso molecular: 271.310 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 271.142 Da
• Monoisotopic Mass: 271.142 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 372.000
• 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