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4-(4-Methoxyphenyl)Pyrrolidin-2-One - ≥97%, high purity , CAS No.103859-86-5
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrrolidines
Subclass
Phenylpyrrolidines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyrrolidines
Alternative Parents
Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Pyrrolidine-2-ones Pyrroles Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
3-phenylpyrrolidine - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - 2-pyrrolidone - Pyrrolidone - Pyrrole - Carboxamide group - Lactam - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. 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.
Names and Identifiers
IUPAC Name
4-(4-methoxyphenyl)pyrrolidin-2-one
INCHI
InChI=1S/C11H13NO2/c1-14-10-4-2-8(3-5-10)9-6-11(13)12-7-9/h2-5,9H,6-7H2,1H3,(H,12,13)
InChIKey
YDVYLFOSWUPISL-UHFFFAOYSA-N
Smiles
COC1=CC=C(C=C1)C2CC(=O)NC2
Isomeric SMILES
COC1=CC=C(C=C1)C2CC(=O)NC2
PubChem CID
4656224
Molecular Weight
191.22
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
191.230 g/mol
XLogP3
1.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
191.095 Da
Monoisotopic Mass
191.095 Da
Topological Polar Surface Area
38.300 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
209.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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