(R)-2-(3-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride - ≥98% , CAS No.1217755-41-3

CAS: 1217755-41-3 Cat. No.: R1284870 Molecular Weight: 286.71

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C[C@@](NC1)(CC2=CC(=CC=C2)[N+](=O)[O-])C(=O)O.Cl
• IUPAC Name: (2R)-2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
• InChIKey: RNZZQZAXELQJQT-UTONKHPSSA-N
• INCHI: 1S/C12H14N2O4.ClH/c15-11(16)12(5-2-6-13-12)8-9-3-1-4-10(7-9)14(17)18;/h1,3-4,7,13H,2,5-6,8H2,(H,15,16);1H/t12-;/m1./s1
• Molecular Weight: 286.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Amphetamines and derivatives L-alpha-amino acids D-alpha-amino acids Nitrobenzenes Pyrrolidine carboxylic acids Nitroaromatic compounds Aralkylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Azacyclic compounds Dialkylamines Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - L-alpha-amino acid - D-alpha-amino acid - Nitrobenzene - Nitroaromatic compound - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Pyrrolidine - Amino acid - Amino acid or derivatives - Organic nitro compound - C-nitro compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Hydrocarbon derivative - Hydrochloride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Carbonyl group - Organic oxygen compound - Amine - Organic oxide - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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: 286.710 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 286.072 Da
• Monoisotopic Mass: 286.072 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 341.000
• 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: 2

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