2-((1-(tert-Butoxycarbonyl)pyrrolidin-3-yl)oxy)nicotinic acid - ≥97% , CAS No.1086392-88-2

CAS: 1086392-88-2 Cat. No.: T1014816 Molecular Weight: 308.330

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(C1)OC2=C(C=CC=N2)C(=O)O
• IUPAC Name: 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid
• InChIKey: ZVZNJJHZMXHXCB-UHFFFAOYSA-N
• INCHI: 1S/C15H20N2O5/c1-15(2,3)22-14(20)17-8-6-10(9-17)21-12-11(13(18)19)5-4-7-16-12/h4-5,7,10H,6,8-9H2,1-3H3,(H,18,19)
• Molecular Weight: 308.330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Pyrrolidine carboxylic acids Alkyl aryl ethers Heteroaromatic compounds Carbamate esters Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Alkyl aryl ether - Pyrrolidine - Heteroaromatic compound - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• 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: 308.330 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 308.137 Da
• Monoisotopic Mass: 308.137 Da
• Topological Polar Surface Area: 89.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 421.000
• 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