1-(3-Methoxy-4-nitrophenyl)piperidine-4-carboxylic acid , CAS No.1017782-83-0

CAS: 1017782-83-0 Cat. No.: M1013260 Molecular Weight: 280.28 PubChem CID: 25918859

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)N2CCC(CC2)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 1-(3-methoxy-4-nitrophenyl)piperidine-4-carboxylic acid
• InChIKey: VBGWZNJXSVMSCH-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O5/c1-20-12-8-10(2-3-11(12)15(18)19)14-6-4-9(5-7-14)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
• Isomeric SMILES: COC1=C(C=CC(=C1)N2CCC(CC2)C(=O)O)[N+](=O)[O-]
• PubChem CID: 25918859
• Molecular Weight: 280.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Nitrophenyl ethers Piperidinecarboxylic acids Aminophenyl ethers Methoxyanilines Phenoxy compounds Anisoles Dialkylarylamines Nitroaromatic compounds Methoxybenzenes Alkyl aryl ethers Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Organic salts
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Nitrophenyl ether - Nitrobenzene - Methoxyaniline - Aminophenyl ether - Piperidinecarboxylic acid - Phenol ether - Dialkylarylamine - Aniline or substituted anilines - Anisole - Tertiary aliphatic/aromatic amine - Nitroaromatic compound - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - C-nitro compound - Amino acid - Amino acid or derivatives - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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: 280.280 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 280.106 Da
• Monoisotopic Mass: 280.106 Da
• Topological Polar Surface Area: 95.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 362.000
• 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: 1