1-(tert-Butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid - ≥97% , CAS No.939757-89-8

CAS: 939757-89-8 Cat. No.: T195958 Molecular Weight: 291.34

GRADE & PURITY ≥97%

Synonyms

F1907-2579 | SY045934 | 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid | 1-Boc-4-phenyl-pyrrolidine-3-carboxylic acid | 1-Boc-4-phenylpyrrolidine-3-carboxylic Acid | 1-(TERT-BUTOXYCARBONYL)-4-PHENYLPYRROLIDINE-3-CARBOXYLIC ACID

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

F1907-2579 | SY045934 | 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid | 1-Boc-4-phenyl-pyrrolidine-3-carboxylic acid | 1-Boc-4-phenylpyrrolidine-3-carboxylic Acid | 1-(TERT-BUTOXYCARBONYL)-4-PHENYLPYRROLIDINE-3-CARBOXYLIC ACID

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC(C(C1)C(=O)O)C2=CC=CC=C2
• IUPAC Name: 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• InChIKey: KEWYECRQALNJJM-UHFFFAOYSA-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)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC(C(C1)C(=O)O)C2=CC=CC=C2
• Molecular Weight: 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
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Pyrrolidine carboxylic acids Benzene and substituted derivatives Pyrroles Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen 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 - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 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: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1