(Racemic trans)-1-tert-butyl 3-methyl 4-(2-Chloro-5-methylpyridin-3-yl)pyrrolidine-1,3-dicarboxylate , CAS No.1228070-72-1

CAS: 1228070-72-1 Cat. No.: R166607 Peso molecular: 354.83 PubChem CID: 46318142

Synonyms

(Racemic trans)-1-tert-butyl 3-methyl 4-(2-Chloro-5-methylpyridin-3-yl)pyrrolidine-1,3-dicarboxylate, AldrichCPR | 1228070-72-1 | trans-1-tert-Butyl 3-methyl 4-(2-chloro-5-methylpyridin-3-yl)pyrrolidine-1,3-dicarboxylate | 1-(Tert-butyl) 3-methyl (3R,4S)-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(Racemic trans)-1-tert-butyl 3-methyl 4-(2-Chloro-5-methylpyridin-3-yl)pyrrolidine-1, 3-dicarboxylate, AldrichCPR | 1228070-72-1 | trans-1-tert-Butyl 3-methyl 4-(2-chloro-5-methylpyridin-3-yl)pyrrolidine-1, 3-dicarboxylate | 1-(Tert-butyl) 3-methyl (3R, 4S)-

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(N=C1)Cl)C2CN(CC2C(=O)OC)C(=O)OC(C)(C)C
• IUPAC Name: 1-O-tert-butyl 3-O-methyl (3R,4S)-4-(2-chloro-5-methylpyridin-3-yl)pyrrolidine-1,3-dicarboxylate
• InChIKey: UHOACTCEPNBWQZ-OLZOCXBDSA-N
• INCHI: 1S/C17H23ClN2O4/c1-10-6-11(14(18)19-7-10)12-8-20(9-13(12)15(21)23-5)16(22)24-17(2,3)4/h6-7,12-13H,8-9H2,1-5H3/t12-,13+/m1/s1
• Isómeros SMILES: CC1=CC(=C(N=C1)Cl)[C@H]2CN(C[C@@H]2C(=O)OC)C(=O)OC(C)(C)C
• WGK Alemania: 3
• PubChem CID: 46318142
• Peso molecular: 354.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyrrolidinylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyrrolidinylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidinylpyridines
• Alternative Parents: Pyrrolidine carboxylic acids Methylpyridines 2-halopyridines Aryl chlorides Methyl esters Heteroaromatic compounds Carbamate esters Tertiary amines Monocarboxylic acids and derivatives Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrolidinylpyridine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - 2-halopyridine - Methylpyridine - Aryl chloride - Aryl halide - Pyrrolidine - Heteroaromatic compound - Carbamic acid ester - Methyl ester - Amino acid or derivatives - Tertiary amine - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolidinylpyridines. These are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.
• 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: 354.800 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 354.135 Da
• Monoisotopic Mass: 354.135 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 480.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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