N-Carbobenzoxy-L-proline tert-Butyl Ester - ≥98%(HPLC) , CAS No.16881-39-3

CAS: 16881-39-3 Cat. No.: N159606 Molecular Weight: 305.37

GRADE & PURITY ≥98%(HPLC)

Synonyms

1-O-benzyl 2-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate | N-Carbobenzoxy-L-proline tert-Butyl Ester | 1,2-Pyrrolidinedicarboxylic acid, 2-(1,1-dimethylethyl) 1-(phenylmethyl) ester, (2S)- | AS-46838 | MFCD00051777 | (S)-1-Benzyl 2-tert-butyl pyrrolid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-O-benzyl 2-O-tert-butyl (2S)-pyrrolidine-1, 2-dicarboxylate | N-Carbobenzoxy-L-proline tert-Butyl Ester | 1, 2-Pyrrolidinedicarboxylic acid, 2-(1, 1-dimethylethyl) 1-(phenylmethyl) ester, (2S)- | AS-46838 | MFCD00051777 | (S)-1-Benzyl 2-tert-butyl pyrrolid

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)C1CCCN1C(=O)OCC2=CC=CC=C2
• IUPAC Name: 1-O-benzyl 2-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
• InChIKey: OULMZZGGALAOLR-AWEZNQCLSA-N
• INCHI: 1S/C17H23NO4/c1-17(2,3)22-15(19)14-10-7-11-18(14)16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)OCC2=CC=CC=C2
• Molecular Weight: 305.37
• Reaxy-Rn: 490488
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=490488&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 Carbamate esters Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic 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 - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - 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

• Boil Point(°C): 51°C/1mmHg(lit.)
• Molecular Weight: 305.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 305.163 Da
• Monoisotopic Mass: 305.163 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 396.000
• 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