(S)-2-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride - ≥98% , CAS No.1049727-42-5

CAS: 1049727-42-5 Cat. No.: S1305890 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=C(C=C2)[N+](=O)[O-])C(=O)O.Cl
• IUPAC Name: (2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
• InChIKey: HWLQIRSDXWPZMQ-YDALLXLXSA-N
• INCHI: 1S/C12H14N2O4.ClH/c15-11(16)12(6-1-7-13-12)8-9-2-4-10(5-3-9)14(17)18;/h2-5,13H,1,6-8H2,(H,15,16);1H/t12-;/m0./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 D-alpha-amino acids L-alpha-amino acids Nitrobenzenes Pyrrolidine carboxylic acids Nitroaromatic compounds Aralkylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Dialkylamines Monocarboxylic acids and derivatives Organopnictogen compounds 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 - Pyrrolidine carboxylic acid or derivatives - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Pyrrolidine - Amino acid or derivatives - C-nitro compound - Amino acid - Organic nitro compound - Organic 1,3-dipolar compound - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Organic zwitterion - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Hydrochloride - 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: 333.000
• 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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