Ethyl 3-(1-Boc-piperidine-4-yl)-beta-DL-alaninate - ≥95% , CAS No.886362-37-4

CAS: 886362-37-4 Cat. No.: E344252 Molecular Weight: 300.399 EC Number: 675-713-9

GRADE & PURITY ≥95%

Synonyms

3-amino-3-(1-boc-piperidine-4-yl)-propionic acid ethyl ester | 4-(1-amino-2-ethoxycarbonyl-ethyl)-piperidine-1-carboxylic acid tert-butyl ester | 1-Boc-4-(1-Amino-2-ethoxycarbonylethyl)piperidine | DTXSID60661434 | TERT-BUTYL 4-(1-AMINO-3-ETHOXY-3-OXOPROP

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

3-amino-3-(1-boc-piperidine-4-yl)-propionic acid ethyl ester | 4-(1-amino-2-ethoxycarbonyl-ethyl)-piperidine-1-carboxylic acid tert-butyl ester | 1-Boc-4-(1-Amino-2-ethoxycarbonylethyl)piperidine | DTXSID60661434 | TERT-BUTYL 4-(1-AMINO-3-ETHOXY-3-OXOPROP

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504770500
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770500
• Canonical Smiles: CCOC(=O)CC(C1CCN(CC1)C(=O)OC(C)(C)C)N
• IUPAC Name: tert-butyl 4-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
• InChIKey: LIWIVVWMLYSOFS-UHFFFAOYSA-N
• INCHI: 1S/C15H28N2O4/c1-5-20-13(18)10-12(16)11-6-8-17(9-7-11)14(19)21-15(2,3)4/h11-12H,5-10,16H2,1-4H3
• Isomeric SMILES: CCOC(=O)CC(C1CCN(CC1)C(=O)OC(C)(C)C)N
• Molecular Weight: 300.399
• Reaxy-Rn: 19807029
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19807029&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 Beta amino acids and derivatives

• 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Piperidinecarboxylic acids Fatty acid esters Carbamate esters Tertiary amines Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Beta amino acid or derivatives - Piperidinecarboxylic acid - Fatty acid ester - Piperidine - Fatty acyl - Carbamic acid ester - Tertiary amine - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Primary amine - Carbonyl group - Organic nitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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

• Refractive Index: n20D1.49 (Predicted)
• Boil Point(°C): ~398.3° C at 760 mmHg (Predicted)
• Molecular Weight: 300.390 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 300.205 Da
• Monoisotopic Mass: 300.205 Da
• Topological Polar Surface Area: 81.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 357.000
• 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