(R)-2-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylic acid - ≥98% , CAS No.679796-42-0

CAS: 679796-42-0 Cat. No.: R1038790 PubChem CID: 45026906

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC(NC1)(CC2=CC3=CC=CC=C3C=C2)C(=O)O.Cl
• IUPAC Name: (2R)-2-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylic acid;hydrochloride
• InChIKey: ADHGINNJMRTZOI-PKLMIRHRSA-N
• INCHI: 1S/C16H17NO2.ClH/c18-15(19)16(8-3-9-17-16)11-12-6-7-13-4-1-2-5-14(13)10-12;/h1-2,4-7,10,17H,3,8-9,11H2,(H,18,19);1H/t16-;/m1./s1
• Isomeric SMILES: C1C[C@@](NC1)(CC2=CC3=CC=CC=C3C=C2)C(=O)O.Cl
• PubChem CID: 45026906

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: L-alpha-amino acids D-alpha-amino acids Pyrrolidine carboxylic acids Aralkylamines Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid - Alpha-amino acid or derivatives - Naphthalene - D-alpha-amino acid - L-alpha-amino acid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Aralkylamine - Pyrrolidine - Amino acid - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: 255.310 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 255.126 Da
• Monoisotopic Mass: 255.126 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 344.000
• 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