(S)-1-Boc-4-oxopiperidine-2-carboxylic acid - ≥95% , CAS No.198646-60-5

CAS: 198646-60-5 Cat. No.: I135786 Peso molecular: 243.26 Número EC: 695-393-4

GRADE & PURITY ≥95%

Synonyms

SCHEMBL4547486 | (S)-1-(tert-butoxycarbonyl)-4-oxopiperidine-2-carboxylic acid | AMY34387 | A4352 | 1,2-PIPERIDINEDICARBOXYLIC ACID, 4-OXO-, 1-(1,1-DIMETHYLETHYL) ESTER, (2S)- | GPBCBXYUAJQMQM-QMMMGPOBSA-N | (S)-1-N-Boc-4-oxo-piperidine-2-carboxylic acid

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

SCHEMBL4547486 | (S)-1-(tert-butoxycarbonyl)-4-oxopiperidine-2-carboxylic acid | AMY34387 | A4352 | 1, 2-PIPERIDINEDICARBOXYLIC ACID, 4-OXO-, 1-(1, 1-DIMETHYLETHYL) ESTER, (2S)- | GPBCBXYUAJQMQM-QMMMGPOBSA-N | (S)-1-N-Boc-4-oxo-piperidine-2-carboxylic acid

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504765649
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765649
• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC(=O)CC1C(=O)O
• IUPAC Name: (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid
• InChIKey: GPBCBXYUAJQMQM-QMMMGPOBSA-N
• INCHI: 1S/C11H17NO5/c1-11(2,3)17-10(16)12-5-4-7(13)6-8(12)9(14)15/h8H,4-6H2,1-3H3,(H,14,15)/t8-/m0/s1
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCC(=O)C[C@H]1C(=O)O
• WGK Alemania: 3
• Peso molecular: 243.26
• Reaxy-Rn: 11416740
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11416740&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

• 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
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Piperidinecarboxylic acids Piperidinones Carbamate esters Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Piperidinecarboxylic acid - Piperidinone - Piperidine - Carbamic acid ester - Ketone - Cyclic ketone - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

• Solubilidad: Soluble (12 g/L) (25°C)
• Sensibilidad: Air & Moisture Sensitive
• Rotación específica [α]: [α]22/D -18.5°, c = 1 in chloroform
• Punto de fusión (°C): 121-125 °C
• Peso molecular: 243.260 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 243.111 Da
• Monoisotopic Mass: 243.111 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 344.000
• 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