(3S,4S)-Benzyl 3,4-dihydroxypyrrolidine-1-carboxylate - ≥98% , CAS No.596793-30-5

CAS: 596793-30-5 Cat. No.: S194118 Peso molecular: 237.25 PubChem CID: 14771966

GRADE & PURITY ≥98%

Synonyms

1-Pyrrolidinecarboxylic acid, 3,4-dihydroxy-, phenylmethyl ester,(3S,4S)- | AT22659 | DTXSID70563859 | (3S,4S)-Benzyl3,4-dihydroxypyrrolidine-1-carboxylate | DS-4278 | EN300-7139618 | SCHEMBL2621378 | (3S,4S)-N-Cbz-3,4-dihydroxypyrrolidine | (3S,4S)-BENZY

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1-Pyrrolidinecarboxylic acid, 3, 4-dihydroxy-, phenylmethyl ester, (3S, 4S)- | AT22659 | DTXSID70563859 | (3S, 4S)-Benzyl3, 4-dihydroxypyrrolidine-1-carboxylate | DS-4278 | EN300-7139618 | SCHEMBL2621378 | (3S, 4S)-N-Cbz-3, 4-dihydroxypyrrolidine | (3S, 4S)-BENZY

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1C(C(CN1C(=O)OCC2=CC=CC=C2)O)O
• IUPAC Name: benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate
• InChIKey: OSDPRBVIIIGHPO-QWRGUYRKSA-N
• INCHI: 1S/C12H15NO4/c14-10-6-13(7-11(10)15)12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11,14-15H,6-8H2/t10-,11-/m0/s1
• Isómeros SMILES: C1[C@@H]([C@H](CN1C(=O)OCC2=CC=CC=C2)O)O
• PubChem CID: 14771966
• Peso molecular: 237.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Pyrrolidine carboxylic acids Carbamate esters Secondary alcohols 1,2-diols Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine - Carbamic acid ester - 1,2-diol - Secondary alcohol - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

Propiedades químicas y físicas

• Peso molecular: 237.250 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 237.1 Da
• Monoisotopic Mass: 237.1 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 255.000
• 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