(3R,4S,5R,6S)-1-Aza-4-hydroxy-5-hydroxymethyl-6-isopropyl-3-methyl-7-oxabicycl[3.3.0]octan-2-one , CAS No.145452-02-4

CAS: 145452-02-4 Cat. No.: R1253119 Molecular Weight: 229.27 PubChem CID: 10889694

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1C(C2(C(OCN2C1=O)C(C)C)CO)O
• IUPAC Name: (1S,6R,7S,7aS)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
• InChIKey: WSCSAVPTKSPACL-HJGDQZAQSA-N
• INCHI: 1S/C11H19NO4/c1-6(2)9-11(4-13)8(14)7(3)10(15)12(11)5-16-9/h6-9,13-14H,4-5H2,1-3H3/t7-,8+,9+,11+/m1/s1
• Isomeric SMILES: C[C@@H]1[C@@H]([C@]2([C@@H](OCN2C1=O)C(C)C)CO)O
• PubChem CID: 10889694
• Molecular Weight: 229.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass N-alkylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: N-alkylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylpyrrolidines
• Alternative Parents: Pyrrolidine-2-ones Tertiary carboxylic acid amides Oxazolidines Secondary alcohols Lactams Oxacyclic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Oxazolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Secondary alcohol - Carboxylic acid derivative - Oxacycle - Azacycle - Carbonyl group - Organic oxide - Organic oxygen compound - Primary alcohol - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Alcohol - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. 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: 229.270 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 229.131 Da
• Monoisotopic Mass: 229.131 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 306.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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