N-Boc-Piperidin-4-yl-acetic acid methyl ester - ≥95% , CAS No.175213-46-4

CAS: 175213-46-4 Cat. No.: M182131 Molecular Weight: 257.33

GRADE & PURITY ≥95%

Synonyms

1-Boc-4-piperidineacetic acid methyl ester | Methyl 1-Boc-4-piperidineacetate | Methyl (1-tert-butoxycarbonylpiperidin-4-yl)acetate | EN300-783070 | Methyl 1-Boc-4-piperidine acetate | PB27541 | Methyl 1-N-Boc-4-piperidineacetate | A3886 | DTXSID70363831

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

1-Boc-4-piperidineacetic acid methyl ester | Methyl 1-Boc-4-piperidineacetate | Methyl (1-tert-butoxycarbonylpiperidin-4-yl)acetate | EN300-783070 | Methyl 1-Boc-4-piperidine acetate | PB27541 | Methyl 1-N-Boc-4-piperidineacetate | A3886 | DTXSID70363831

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(CC1)CC(=O)OC
• IUPAC Name: tert-butyl 4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
• InChIKey: ADFSCQGCEAKLOE-UHFFFAOYSA-N
• INCHI: 1S/C13H23NO4/c1-13(2,3)18-12(16)14-7-5-10(6-8-14)9-11(15)17-4/h10H,5-9H2,1-4H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(CC1)CC(=O)OC
• Molecular Weight: 257.33
• Reaxy-Rn: 9703255
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9703255&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Methyl esters Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Carbamic acid ester - Methyl ester - Carboxylic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid 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: 257.329 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 257.163 Da
• Monoisotopic Mass: 257.163 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 301.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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