N-Boc-5-methylpyrrolidine-2，4-dione - ≥95% , CAS No.1450828-51-9

CAS: 1450828-51-9 Cat. No.: N693169 Molecular Weight: 213.23 EC Number: 894-247-9 PubChem CID: 76522454

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 1

Names and Identifiers

• Canonical Smiles: CC1C(=O)CC(=O)N1C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 2-methyl-3,5-dioxopyrrolidine-1-carboxylate
• InChIKey: XLXSMICXDWTYCA-UHFFFAOYSA-N
• INCHI: 1S/C10H15NO4/c1-6-7(12)5-8(13)11(6)9(14)15-10(2,3)4/h6H,5H2,1-4H3
• Isomeric SMILES: CC1C(=O)CC(=O)N1C(=O)OC(C)(C)C
• PubChem CID: 76522454
• Molecular Weight: 213.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxoprolines
• Alternative Parents: Pyrrolidine carboxylic acids Pyrrolidine-3-ones Pyrrolidine-2-ones 1,3-dicarbonyl compounds Dicarboximides Carbamate esters Lactams Cyclic ketones Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - 2-pyrrolidone - 3-pyrrolidone - 1,3-dicarbonyl compound - Dicarboximide - Carbamic acid ester - Ketone - Lactam - Cyclic ketone - Azacycle - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxoprolines. These are compounds containing an oxoproline moiety, which consists of a pyrrolidine ring bearing a carboxylic acid group at the ring position 2, and a ketone 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: 213.230 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 213.1 Da
• Monoisotopic Mass: 213.1 Da
• Topological Polar Surface Area: 63.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 316.000
• 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