(S)-(3-Hydroxypyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone - ≥95% , CAS No.1354691-47-6

CAS: 1354691-47-6 Cat. No.: M734582 Molecular Weight: 199.25 PubChem CID: 66577083

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CC1O)C(=O)C2CCOCC2
• IUPAC Name: [(3S)-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone
• InChIKey: QLYXQTUXFAMVAL-VIFPVBQESA-N
• INCHI: 1S/C10H17NO3/c12-9-1-4-11(7-9)10(13)8-2-5-14-6-3-8/h8-9,12H,1-7H2/t9-/m0/s1
• Isomeric SMILES: C1CN(C[C@H]1O)C(=O)C2CCOCC2
• PubChem CID: 66577083
• Molecular Weight: 199.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: N-acylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acylpyrrolidines
• Alternative Parents: Oxanes Tertiary carboxylic acid amides Tertiary amines Secondary alcohols Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acylpyrrolidine - Oxane - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary alcohol - Tertiary amine - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxide - Amine - Alcohol - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acylpyrrolidines. These are n-Acylated Pyrrolidine derivatives. 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: 199.250 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 199.121 Da
• Monoisotopic Mass: 199.121 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 213.000
• 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