N-Cbz-4-oxo-D-proline - ≥98% , CAS No.147226-04-8

CAS: 147226-04-8 Cat. No.: N1058923 Molecular Weight: 263.25 EC Number: 182-766-7 PubChem CID: 34176386

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(N(CC1=O)C(=O)OCC2=CC=CC=C2)C(=O)O
• IUPAC Name: (2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
• InChIKey: RPLLCMZOIFOBIF-LLVKDONJSA-N
• INCHI: 1S/C13H13NO5/c15-10-6-11(12(16)17)14(7-10)13(18)19-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,16,17)/t11-/m1/s1
• Isomeric SMILES: C1[C@@H](N(CC1=O)C(=O)OCC2=CC=CC=C2)C(=O)O
• PubChem CID: 34176386
• Molecular Weight: 263.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: Benzyloxycarbonyls Pyrrolidine carboxylic acids Oxoprolines Pyrrolidine-3-ones Carbamate esters Tertiary amines Cyclic ketones Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Benzyloxycarbonyl - Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - 3-pyrrolidone - Pyrrolidone - Carbamic acid ester - Pyrrolidine - Ketone - Amino acid - Cyclic ketone - Tertiary amine - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic oxide - Amine - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 263.250 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 263.079 Da
• Monoisotopic Mass: 263.079 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 375.000
• 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