Tert-butyl 4-{[5-(methoxycarbonyl)-2-nitrophenyl]amino}piperidine-1-carboxylate , CAS No.1280787-21-4

CAS: 1280787-21-4 Cat. No.: T963492 Molecular Weight: 379.42 PubChem CID: 53396433

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(CC1)NC2=C(C=CC(=C2)C(=O)OC)[N+](=O)[O-]
• IUPAC Name: tert-butyl 4-(5-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate
• InChIKey: SRAQDWGSKGRXLC-UHFFFAOYSA-N
• INCHI: 1S/C18H25N3O6/c1-18(2,3)27-17(23)20-9-7-13(8-10-20)19-14-11-12(16(22)26-4)5-6-15(14)21(24)25/h5-6,11,13,19H,7-10H2,1-4H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(CC1)NC2=C(C=CC(=C2)C(=O)OC)[N+](=O)[O-]
• PubChem CID: 53396433
• Molecular Weight: 379.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Aminobenzoic acids and derivatives Benzoic acid esters Piperidinecarboxylic acids Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Phenylalkylamines Secondary alkylarylamines Aminopiperidines Methyl esters Carbamate esters Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic salts Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzoate - Aminobenzoic acid or derivatives - Benzoate ester - Nitrobenzene - Piperidinecarboxylic acid - Nitroaromatic compound - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - 4-aminopiperidine - Secondary aliphatic/aromatic amine - Piperidine - Carbamic acid ester - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Secondary amine - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organic salt - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organonitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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: 379.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 379.174 Da
• Monoisotopic Mass: 379.174 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 548.000
• 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