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(S)-2-Amino-3-phenyl-1-(pyrrolidin-1-yl)propan-1-one - ≥97%, high purity , CAS No.56414-89-2
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
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 amides
Alternative Parents
Amphetamines and derivatives N-acylpyrrolidines Aralkylamines Tertiary carboxylic acid amides Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Alpha-amino acid amide - Amphetamine or derivatives - N-acylpyrrolidine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Primary amine - Primary aliphatic amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(2S)-2-amino-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
INCHI
InChI=1S/C13H18N2O/c14-12(10-11-6-2-1-3-7-11)13(16)15-8-4-5-9-15/h1-3,6-7,12H,4-5,8-10,14H2/t12-/m0/s1
InChIKey
XJPALNDNNCWDJU-LBPRGKRZSA-N
Smiles
C1CCN(C1)C(=O)C(CC2=CC=CC=C2)N
Isomeric SMILES
C1CCN(C1)C(=O)[C@H](CC2=CC=CC=C2)N
PubChem CID
7020797
Molecular Weight
218.29
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
218.290 g/mol
XLogP3
1.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
218.142 Da
Monoisotopic Mass
218.142 Da
Topological Polar Surface Area
46.300 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
230.000
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
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