1-[(tert-butoxycarbonylamino)methyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid - ≥97% , CAS No.2168970-99-6

CAS: 2168970-99-6 Cat. No.: O631921 Peso molecular: 257.28 Número EC: 849-279-8 PubChem CID: 137951435

GRADE & PURITY ≥97%

Synonyms

EN300-396745 | 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid | PS-19713 | 1-[(Boc-amino)methyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid | 1-[(tert-Butoxycarbonylamino)methyl]-2-oxabicyclo[2.1.1]hexane-4-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

EN300-396745 | 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid | PS-19713 | 1-[(Boc-amino)methyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid | 1-[(tert-Butoxycarbonylamino)methyl]-2-oxabicyclo[2.1.1]hexane-4-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NCC12CC(C1)(CO2)C(=O)O
• IUPAC Name: 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
• InChIKey: OVUMQCYVKNOGOI-UHFFFAOYSA-N
• INCHI: 1S/C12H19NO5/c1-10(2,3)18-9(16)13-6-12-4-11(5-12,7-17-12)8(14)15/h4-7H2,1-3H3,(H,13,16)(H,14,15)
• Isómeros SMILES: CC(C)(C)OC(=O)NCC12CC(C1)(CO2)C(=O)O
• CAS alternativo: 2168970-99-6
• PubChem CID: 137951435
• Peso molecular: 257.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Heterocyclic fatty acids
• Alternative Parents: Branched fatty acids Tetrahydrofurans Carbamate esters Organic carbonic acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Heterocyclic fatty acid - Branched fatty acid - Carbamic acid ester - Tetrahydrofuran - Carbonic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain.
• 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: 257.279 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 257.126 Da
• Monoisotopic Mass: 257.126 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 378.000
• 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