N-Cbz-cis-4-Hydroxy-L-proline methyl ester - ≥97% , CAS No.57653-35-7

CAS: 57653-35-7 Cat. No.: I171068 Molecular Weight: 279.29 EC Number: 693-601-8

GRADE & PURITY ≥97%

Synonyms

DS-8948 | O1-benzyl O2-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate | SCHEMBL1448027 | (2S,4S)-1-(Benzyloxycarbonyl)-2-(methoxycarbonyl)-4-hydroxypyrrolidine | 1-CBZ-CIS-4-HYDROXY-L-PROLINE METHYL ESTER | N-Cbz-cis-4-Hydroxy-L-proline methyl este

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DS-8948 | O1-benzyl O2-methyl (2S, 4S)-4-hydroxypyrrolidine-1, 2-dicarboxylate | SCHEMBL1448027 | (2S, 4S)-1-(Benzyloxycarbonyl)-2-(methoxycarbonyl)-4-hydroxypyrrolidine | 1-CBZ-CIS-4-HYDROXY-L-PROLINE METHYL ESTER | N-Cbz-cis-4-Hydroxy-L-proline methyl este

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488191119
• Canonical Smiles: COC(=O)C1CC(CN1C(=O)OCC2=CC=CC=C2)O
• IUPAC Name: 1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
• InChIKey: VVKAGQHUUDRPOI-RYUDHWBXSA-N
• INCHI: 1S/C14H17NO5/c1-19-13(17)12-7-11(16)8-15(12)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3/t11-,12-/m0/s1
• Isomeric SMILES: COC(=O)[C@@H]1C[C@@H](CN1C(=O)OCC2=CC=CC=C2)O
• WGK Germany: 2
• Molecular Weight: 279.29
• Reaxy-Rn: 13322571
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13322571&ln=

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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Proline and derivatives Benzyloxycarbonyls Pyrrolidine carboxylic acids Methyl esters Carbamate esters Secondary alcohols Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Proline or derivatives - Benzyloxycarbonyl - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Pyrrolidine - Carbamic acid ester - Methyl ester - Carboxylic acid ester - Carbonic acid derivative - Secondary alcohol - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

• Melt Point(°C): 80-85 °C
• Molecular Weight: 279.290 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 279.111 Da
• Monoisotopic Mass: 279.111 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 353.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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