1-[(tert-butoxy)carbonyl]-3-ethylpyrrolidine-3-carboxylic acid - Moligand™, ≥97% , CAS No.1158751-03-1

CAS: 1158751-03-1 Cat. No.: E680330 Peso molecular: 243.29 Número EC: 886-303-6 PubChem CID: 63140943

GRADE & PURITY Moligand™, ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

Moligand™, ≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCC1(CCN(C1)C(=O)OC(C)(C)C)C(=O)O
• IUPAC Name: 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
• InChIKey: PZMPMVBJNRCKRV-UHFFFAOYSA-N
• INCHI: 1S/C12H21NO4/c1-5-12(9(14)15)6-7-13(8-12)10(16)17-11(2,3)4/h5-8H2,1-4H3,(H,14,15)
• Isómeros SMILES: CCC1(CCN(C1)C(=O)OC(C)(C)C)C(=O)O
• PubChem CID: 63140943
• Peso molecular: 243.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Pyrrolidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine carboxylic acids
• 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: Pyrrolidine carboxylic acid - Carbamic acid ester - Amino acid or derivatives - Tertiary amine - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolidine carboxylic acids. These are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 243.300 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 243.147 Da
• Monoisotopic Mass: 243.147 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 321.000
• 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