Tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate - ≥98% , CAS No.569667-93-2

CAS: 569667-93-2 Cat. No.: T1057748 Molecular Weight: 258.310 EC Number: 965-060-0

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(C1)C(=O)N(C)OC
• IUPAC Name: tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
• InChIKey: LAAAMOQBIKIHLV-UHFFFAOYSA-N
• INCHI: 1S/C12H22N2O4/c1-12(2,3)18-11(16)14-7-6-9(8-14)10(15)13(4)17-5/h9H,6-8H2,1-5H3
• Molecular Weight: 258.310

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidinecarboxamides
• Alternative Parents: Pyrrolidine carboxylic acids Carbamate esters Tertiary amines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidine carboxylic acid - Pyrrolidine-3-carboxamide - Carbamic acid ester - Amino acid or derivatives - Tertiary amine - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidinecarboxamides. These are pyrrolidines in which the pyrrolidine rings is substituted at one or more positions by a carboxamide group. 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

Chemical and Physical Properties

• Molecular Weight: 258.310 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 258.158 Da
• Monoisotopic Mass: 258.158 Da
• Topological Polar Surface Area: 59.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 325.000
• 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