Boc-trans-4-phenylpyrrolidine-3-carboxylicacid - ≥98% , CAS No.221142-28-5

CAS: 221142-28-5 Cat. No.: B356195 Peso molecular: 291.34 Número EC: 846-484-4

GRADE & PURITY ≥98%

Synonyms

AR1331 | AKOS016843498 | (3R,4S)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid | Z2306796548 | trans-1-[(tert-Butyl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid | Trans-1-Boc-4-phenylpyrrolidine-3-carboxylic acid | AS-45091 | rac-(3R

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

AR1331 | AKOS016843498 | (3R, 4S)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid | Z2306796548 | trans-1-[(tert-Butyl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid | Trans-1-Boc-4-phenylpyrrolidine-3-carboxylic acid | AS-45091 | rac-(3R

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504770658
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770658
• Sonrisas canónicas: CC(C)(C)OC(=O)N1CC(C(C1)C(=O)O)C2=CC=CC=C2
• IUPAC Name: (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• InChIKey: KEWYECRQALNJJM-OLZOCXBDSA-N
• INCHI: 1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m1/s1
• Isómeros SMILES: CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)C(=O)O)C2=CC=CC=C2
• Peso molecular: 291.34
• Reaxy-Rn: 33078349
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33078349&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Pyrrolidine carboxylic acids Benzene and substituted derivatives Pyrroles Carbamate esters Tertiary amines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Pyrrole - Carbamic acid ester - Amino acid or derivatives - Tertiary amine - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic oxide - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 291.340 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 291.147 Da
• Monoisotopic Mass: 291.147 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 396.000
• 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