(R)-(Pyrrolidin-3-yloxy)-acetic acid methyl ester - ≥98% , CAS No.1373232-23-5

CAS: 1373232-23-5 Cat. No.: R1333514 Molecular Weight: 159.18

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)CO[C@@H]1CCNC1
• IUPAC Name: methyl 2-[(3R)-pyrrolidin-3-yl]oxyacetate
• InChIKey: CNRMSXVAIYXYCE-ZCFIWIBFSA-N
• INCHI: 1S/C7H13NO3/c1-10-7(9)5-11-6-2-3-8-4-6/h6,8H,2-5H2,1H3/t6-/m1/s1
• Molecular Weight: 159.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidines
• Alternative Parents: Methyl esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidine - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Secondary amine - Azacycle - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidines. These are compounds containing a pyrrolidine ring, which 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: 159.180 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 159.09 Da
• Monoisotopic Mass: 159.09 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 138.000
• 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