1-(tert-Butoxycarbonyl)-4-methylazepane-4-carboxylic acid - ≥95% , CAS No.1027512-23-7

CAS: 1027512-23-7 Cat. No.: M732732 Peso molecular: 257.33 PubChem CID: 46738177

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: CC1(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)O
• IUPAC Name: 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid
• InChIKey: FUDNGUAYMRYCCT-UHFFFAOYSA-N
• INCHI: 1S/C13H23NO4/c1-12(2,3)18-11(17)14-8-5-6-13(4,7-9-14)10(15)16/h5-9H2,1-4H3,(H,15,16)
• Isómeros SMILES: CC1(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)O
• PubChem CID: 46738177
• Peso molecular: 257.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azepanes
• Alternative Parents: Carbamate esters Tertiary amines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azepane - Carbamic acid ester - Amino acid or derivatives - Amino acid - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
• 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: 257.329 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 257.163 Da
• Monoisotopic Mass: 257.163 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 334.000
• 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