(S)-methyl 6-oxopiperazine-2-carboxylate - ≥95% , CAS No.234109-21-8

CAS: 234109-21-8 Cat. No.: S1340483 EC Number: 185-826-0 PubChem CID: 45082265

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1CNCC(=O)N1
• IUPAC Name: methyl (2S)-6-oxopiperazine-2-carboxylate
• InChIKey: YPHRCQHMSQLRIC-BYPYZUCNSA-N
• INCHI: 1S/C6H10N2O3/c1-11-6(10)4-2-7-3-5(9)8-4/h4,7H,2-3H2,1H3,(H,8,9)/t4-/m0/s1
• Isomeric SMILES: COC(=O)[C@@H]1CNCC(=O)N1
• Alternate CAS: 234109-21-8
• PubChem CID: 45082265

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptides
• Alternative Parents: Alpha amino acid esters Alpha amino acid amides Piperazine carboxylic acids Methyl esters Secondary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha peptide - Alpha-amino acid ester - Alpha-amino acid amide - Alpha-amino acid or derivatives - Piperazine-2-carboxylic acid - 1,4-diazinane - Piperazine - Methyl ester - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Lactam - Azacycle - Secondary aliphatic amine - Organoheterocyclic compound - Secondary amine - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organopnictogen compound - Amine - Organonitrogen compound - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
• 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: 158.160 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 158.069 Da
• Monoisotopic Mass: 158.069 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 181.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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