methyl 4-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.2]octane-1-carboxylate - ≥97% , CAS No.862501-91-5

CAS: 862501-91-5 Cat. No.: M634746 Peso molecular: 317.38 PubChem CID: 23149677

GRADE & PURITY ≥97%

Synonyms

SB40720 | SCHEMBL1305698 | MFCD14706267 | DTXSID80631018 | methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate | Methyl 4-(((benzyloxy)carbonyl)amino)bicyclo[2.2.2]octane-1-carboxylate | methyl 4-{[(benzyloxy)carbonyl]amino}bicyclo[2.2

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

SB40720 | SCHEMBL1305698 | MFCD14706267 | DTXSID80631018 | methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate | Methyl 4-(((benzyloxy)carbonyl)amino)bicyclo[2.2.2]octane-1-carboxylate | methyl 4-{[(benzyloxy)carbonyl]amino}bicyclo[2.2

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C12CCC(CC1)(CC2)NC(=O)OCC3=CC=CC=C3
• IUPAC Name: methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate
• InChIKey: KLNFWPRNJYVETC-UHFFFAOYSA-N
• INCHI: 1S/C18H23NO4/c1-22-15(20)17-7-10-18(11-8-17,12-9-17)19-16(21)23-13-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3,(H,19,21)
• Isómeros SMILES: COC(=O)C12CCC(CC1)(CC2)NC(=O)OCC3=CC=CC=C3
• CAS alternativo: 862501-91-5
• PubChem CID: 23149677
• Peso molecular: 317.38

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Methyl esters Carbamate esters Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzyloxycarbonyl - Methyl ester - Carbamic acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

Propiedades químicas y físicas

• Peso molecular: 317.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 317.163 Da
• Monoisotopic Mass: 317.163 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 431.000
• 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