Tert-butyl 3-(2-nitrophenoxy)piperidine-1-carboxylate - ≥95% , CAS No.690632-67-8

CAS: 690632-67-8 Cat. No.: T1032201 Peso molecular: 322.36 PubChem CID: 2794780

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCCC(C1)OC2=CC=CC=C2[N+](=O)[O-]
• IUPAC Name: tert-butyl 3-(2-nitrophenoxy)piperidine-1-carboxylate
• InChIKey: LDTYGQILEXWEFJ-UHFFFAOYSA-N
• INCHI: 1S/C16H22N2O5/c1-16(2,3)23-15(19)17-10-6-7-12(11-17)22-14-9-5-4-8-13(14)18(20)21/h4-5,8-9,12H,6-7,10-11H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCCC(C1)OC2=CC=CC=C2[N+](=O)[O-]
• PubChem CID: 2794780
• Peso molecular: 322.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Piperidinecarboxylic acids Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Carbamate esters Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrophenyl ether - Piperidinecarboxylic acid - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Piperidine - Carbamic acid ester - C-nitro compound - Carbonic acid derivative - Organic nitro compound - Ether - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 322.360 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 322.153 Da
• Monoisotopic Mass: 322.153 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 429.000
• 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