Butyl (S)-(-)-2-pyrrolidone-5-carboxylate , CAS No.4931-68-4

CAS: 4931-68-4 Cat. No.: B341144 Molecular Weight: 185.22 EC Number: 225-568-9

Synonyms

butyl (2S)-5-oxopyrrolidine-2-carboxylate | EINECS 225-568-9 | Butyl (S)-(-)-2-pyrrolidone-5-carboxylate, 98% | Butyl (S)-(-)-2-pyrrolidone-5-carboxylate | Butyl (S)-()-2-pyrrolidone-5-carboxylate | Butyl 5-oxo-L-prolinate | (S)-Butyl 5-oxopyrrolidine-2-c

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

butyl (2S)-5-oxopyrrolidine-2-carboxylate | EINECS 225-568-9 | Butyl (S)-(-)-2-pyrrolidone-5-carboxylate, 98% | Butyl (S)-(-)-2-pyrrolidone-5-carboxylate | Butyl (S)-()-2-pyrrolidone-5-carboxylate | Butyl 5-oxo-L-prolinate | (S)-Butyl 5-oxopyrrolidine-2-c

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCCOC(=O)C1CCC(=O)N1
• IUPAC Name: butyl (2S)-5-oxopyrrolidine-2-carboxylate
• InChIKey: QBBAJUQOYIURHA-ZETCQYMHSA-N
• INCHI: 1S/C9H15NO3/c1-2-3-6-13-9(12)7-4-5-8(11)10-7/h7H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
• Isomeric SMILES: CCCCOC(=O)[C@@H]1CCC(=O)N1
• WGK Germany: 3
• Molecular Weight: 185.22
• Reaxy-Rn: 474759
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=474759&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Proline and derivatives Pyrrolidine carboxylic acids Oxoprolines Pyrrolidine-2-ones Secondary carboxylic acid amides Lactams Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Proline or derivatives - Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - 2-pyrrolidone - Pyrrolidone - Pyrrolidine - Carboxamide group - Carboxylic acid ester - Lactam - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

Associated Targets(non-human)

Nicotiana tabacum (382 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Molecular Weight: 185.220 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 185.105 Da
• Monoisotopic Mass: 185.105 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 203.000
• 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