BOC-acetamide - ≥98% , CAS No.42998-54-9

CAS: 42998-54-9 Cat. No.: B1257620 PubChem CID: 11829722

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)CC(=O)N
• IUPAC Name: tert-butyl 3-amino-3-oxopropanoate
• InChIKey: MEPSWGJJMNJKQN-UHFFFAOYSA-N
• INCHI: 1S/C7H13NO3/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H2,8,9)
• Isomeric SMILES: CC(C)(C)OC(=O)CC(=O)N
• Alternate CAS: 42998-54-9
• PubChem CID: 11829722

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dicarbonyl compounds
• Alternative Parents: Primary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-dicarbonyl compound - Primary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any 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

Chemical and Physical Properties

• Molecular Weight: 159.180 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 159.09 Da
• Monoisotopic Mass: 159.09 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 169.000
• 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