1-[(benzyloxy)carbonyl]-3-{[(tert-butoxy)carbonyl]amino}pyrrolidine-3-carboxylic acid - ≥97% , CAS No.1027511-76-7

CAS: 1027511-76-7 Cat. No.: P626578 Molecular Weight: 364.39 PubChem CID: 45074508

GRADE & PURITY ≥97%

Synonyms

1027511-76-7 | 1-((Benzyloxy)carbonyl)-3-((tert-butoxycarbonyl)amino)pyrrolidine-3-carboxylic acid | 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid | 1,3-Pyrrolidinedicarboxylic acid, 3-[[(1,1-dimethylethoxy

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1027511-76-7 | 1-((Benzyloxy)carbonyl)-3-((tert-butoxycarbonyl)amino)pyrrolidine-3-carboxylic acid | 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid | 1, 3-Pyrrolidinedicarboxylic acid, 3-[[(1, 1-dimethylethoxy

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504770542
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770542
• Canonical Smiles: CC(C)(C)OC(=O)NC1(CCN(C1)C(=O)OCC2=CC=CC=C2)C(=O)O
• IUPAC Name: 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
• InChIKey: YNGVGDISDWWFCT-UHFFFAOYSA-N
• INCHI: 1S/C18H24N2O6/c1-17(2,3)26-15(23)19-18(14(21)22)9-10-20(12-18)16(24)25-11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,23)(H,21,22)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1(CCN(C1)C(=O)OCC2=CC=CC=C2)C(=O)O
• PubChem CID: 45074508
• Molecular Weight: 364.39

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Alpha amino acids and derivatives Pyrrolidine carboxylic acids Carbamate esters Tertiary amines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzyloxycarbonyl - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine - Carbamic acid ester - Amino acid or derivatives - Amino acid - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Amine - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 364.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 364.163 Da
• Monoisotopic Mass: 364.163 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 538.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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