(3S,4S)-4-(furan-2-yl)pyrrolidine-3-carboxylic acid - ≥95% , CAS No.959579-57-8

CAS: 959579-57-8 Cat. No.: S1302854 PubChem CID: 2762212

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(C(CN1)C(=O)O)C2=CC=CO2
• IUPAC Name: (3S,4S)-4-(furan-2-yl)pyrrolidine-3-carboxylic acid
• InChIKey: KMTSLALPZKTAJM-RNFRBKRXSA-N
• INCHI: 1S/C9H11NO3/c11-9(12)7-5-10-4-6(7)8-2-1-3-13-8/h1-3,6-7,10H,4-5H2,(H,11,12)/t6-,7-/m1/s1
• Isomeric SMILES: C1[C@H]([C@@H](CN1)C(=O)O)C2=CC=CO2
• Alternate CAS: 959579-57-8
• PubChem CID: 2762212

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine carboxylic acids
• Alternative Parents: Aralkylamines Heteroaromatic compounds Furans Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrolidine carboxylic acid - Aralkylamine - Furan - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Oxacycle - Azacycle - Carboxylic acid - Secondary amine - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidine carboxylic acids. These are compounds containing a pyrrolidine ring which bears a carboxylic acid. 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

• Molecular Weight: 181.190 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 181.074 Da
• Monoisotopic Mass: 181.074 Da
• Topological Polar Surface Area: 62.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 207.000
• 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