4-Nitrobenzyl 6-(1-hydroxyethyl)-3,7-dioxo -1-azabicyclo[3.2.0]heptane-2-carboxylate - ≥98% , CAS No.74288-40-7

CAS: 74288-40-7 Cat. No.: E189196 Molecular Weight: 348.31

GRADE & PURITY ≥98%

Synonyms

DS-2916 | p-Nitrobenzyl-6-(1-hydroxyethyl)-1-azabicyclo(3.2.0)heptane-3,7-dione-2-carboxylate | (5R,6S)-4-Nitrobenzyl 6-((R)-1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate | AC-15432 | (5R,6S)-4-Nitrobenzyl6-((R)-1-hydroxyethyl)-3,7-di

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DS-2916 | p-Nitrobenzyl-6-(1-hydroxyethyl)-1-azabicyclo(3.2.0)heptane-3, 7-dione-2-carboxylate | (5R, 6S)-4-Nitrobenzyl 6-((R)-1-hydroxyethyl)-3, 7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate | AC-15432 | (5R, 6S)-4-Nitrobenzyl6-((R)-1-hydroxyethyl)-3, 7-di

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766150
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766150
• Canonical Smiles: CC(C1C2CC(=O)C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])O
• IUPAC Name: (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
• InChIKey: YBIDYTOJOXKBLO-USLOAXSXSA-N
• INCHI: 1S/C16H16N2O7/c1-8(19)13-11-6-12(20)14(17(11)15(13)21)16(22)25-7-9-2-4-10(5-3-9)18(23)24/h2-5,8,11,13-14,19H,6-7H2,1H3/t8-,11-,13-,14?/m1/s1
• Isomeric SMILES: C[C@H]([C@@H]1[C@H]2CC(=O)C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])O
• Molecular Weight: 348.31
• Reaxy-Rn: 13334774
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13334774&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: Carbapenams Benzyloxycarbonyls Nitrobenzenes Pyrrolidine carboxylic acids Oxoprolines Caprolactams Nitroaromatic compounds Azepanes Pyrrolidine-3-ones 1,3-dicarbonyl compounds Tertiary carboxylic acid amides Azetidines Secondary alcohols Carboxylic acid esters Cyclic ketones Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic salts Organonitrogen compounds Organic oxides Organic zwitterions Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Carbapenam - Benzyloxycarbonyl - Nitrobenzene - Nitroaromatic compound - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Oxoproline - Caprolactam - Azepane - 1,3-dicarbonyl compound - Benzenoid - 3-pyrrolidone - Pyrrolidone - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Pyrrolidine - Beta-lactam - Azetidine - Organic nitro compound - Carboxamide group - Carboxylic acid ester - Ketone - Lactam - C-nitro compound - Cyclic ketone - Secondary alcohol - Organic oxoazanium - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic salt - Organic oxygen compound - Alcohol - Organic oxide - Organic zwitterion - Hydrocarbon derivative - Aromatic heteropolycyclic 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

• Solubility: Chloroform (sparingly), Methanol (Slightly)
• Melt Point(°C): 108-110°C
• Molecular Weight: 348.310 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 348.096 Da
• Monoisotopic Mass: 348.096 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 594.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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