Methyl 1-BOC-4-oxopiperidine-3-carboxylate - ≥96% , CAS No.161491-24-3

CAS: 161491-24-3 Cat. No.: M181864 Molecular Weight: 257.3 EC Number: 848-718-0

GRADE & PURITY ≥96%

Synonyms

1-tert-Butyl3-methyl4-oxopiperidine-1,3-dicarboxylate | 4-oxo-piperidine-1,3-dicarboxylic acid 1-tert-butyl 3-methyl ester | DTXSID00460968 | 4-Oxo-piperidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester | 4-Oxopiperidine-1,3-dicarboxylic acid

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1-tert-Butyl3-methyl4-oxopiperidine-1, 3-dicarboxylate | 4-oxo-piperidine-1, 3-dicarboxylic acid 1-tert-butyl 3-methyl ester | DTXSID00460968 | 4-Oxo-piperidine-1, 3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester | 4-Oxopiperidine-1, 3-dicarboxylic acid

Specifications & Purity

≥96%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488197362
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197362
• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(=O)C(C1)C(=O)OC
• IUPAC Name: 1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate
• InChIKey: HBWUTYLVFYVXML-UHFFFAOYSA-N
• INCHI: 1S/C12H19NO5/c1-12(2,3)18-11(16)13-6-5-9(14)8(7-13)10(15)17-4/h8H,5-7H2,1-4H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(=O)C(C1)C(=O)OC
• Molecular Weight: 257.3
• Reaxy-Rn: 9129548
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9129548&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: Piperidinones 1,3-dicarbonyl compounds Methyl esters Carbamate esters Cyclic ketones Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Piperidinone - 1,3-dicarbonyl compound - Carbamic acid ester - Methyl ester - Carboxylic acid ester - Ketone - Cyclic ketone - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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

• Sensitivity: Air Sensitive
• Melt Point(°C): 62 °C
• Molecular Weight: 257.279 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 257.126 Da
• Monoisotopic Mass: 257.126 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 358.000
• 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