4-(1-Pyrrolidinylcarbonyl)piperidine nitrate , CAS No.1185353-33-6

CAS: 1185353-33-6 Cat. No.: P963341 Molecular Weight: 245.27 PubChem CID: 45595792

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCN(C1)C(=O)C2CCNCC2.[N+](=O)(O)[O-]
• IUPAC Name: nitric acid;piperidin-4-yl(pyrrolidin-1-yl)methanone
• InChIKey: QBGGAVBVPPXZCT-UHFFFAOYSA-N
• INCHI: 1S/C10H18N2O.HNO3/c13-10(12-7-1-2-8-12)9-3-5-11-6-4-9;2-1(3)4/h9,11H,1-8H2;(H,2,3,4)
• Isomeric SMILES: C1CCN(C1)C(=O)C2CCNCC2.[N+](=O)(O)[O-]
• PubChem CID: 45595792
• Molecular Weight: 245.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxamides
• Alternative Parents: N-acylpyrrolidines Tertiary carboxylic acid amides Organic nitrates Tertiary amines Organic nitro compounds Organic nitric acids Amino acids and derivatives Dialkylamines Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxamide - N-acylpyrrolidine - Organic nitrate - Pyrrolidine - Tertiary carboxylic acid amide - Organic nitro compound - Carboxamide group - Organic nitric acid - Organic nitric acid or derivatives - Tertiary amine - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Secondary aliphatic amine - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic salt - Carbonyl group - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic cation - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxamides. These are compounds containing a piperidine ring substituted with a carboxamide functional 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: 245.280 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 245.138 Da
• Monoisotopic Mass: 245.138 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 206.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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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