1-tert-Butyl 4-ethyl azepane-1，4-dicarboxylate - ≥95% , CAS No.912444-90-7

CAS: 912444-90-7 Cat. No.: T734598 Molecular Weight: 271.35 PubChem CID: 66751951

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CCCN(CC1)C(=O)OC(C)(C)C
• IUPAC Name: 1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate
• InChIKey: BGYFVOHWJYYBER-UHFFFAOYSA-N
• INCHI: 1S/C14H25NO4/c1-5-18-12(16)11-7-6-9-15(10-8-11)13(17)19-14(2,3)4/h11H,5-10H2,1-4H3
• Isomeric SMILES: CCOC(=O)C1CCCN(CC1)C(=O)OC(C)(C)C
• PubChem CID: 66751951
• Molecular Weight: 271.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azepanes
• Alternative Parents: Carbamate esters Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azepane - Carbamic acid ester - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 271.350 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 271.178 Da
• Monoisotopic Mass: 271.178 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 322.000
• 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