Methyl N-Boc-piperidine-3-carboxylate - ≥98% , CAS No.148763-41-1

CAS: 148763-41-1 Cat. No.: M181604 Molecular Weight: 243.3 EC Number: 854-188-1

GRADE & PURITY ≥98%

Synonyms

LYYJQMCPEHXOEW-UHFFFAOYSA-N | piperidine-1,3-dicarboxylic acid 1-tert-butyl ester-3-methyl ester | N-Boc-Piperidine-3-carboxylate | A3261 | HSDB 1738 | Piperidine-1,3-dicarboxylic Acid 1-tert-Butyl 3-Methyl | 1,3-Piperidinedicarboxylic acid, 1-(1,1-dimeth

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

LYYJQMCPEHXOEW-UHFFFAOYSA-N | piperidine-1, 3-dicarboxylic acid 1-tert-butyl ester-3-methyl ester | N-Boc-Piperidine-3-carboxylate | A3261 | HSDB 1738 | Piperidine-1, 3-dicarboxylic Acid 1-tert-Butyl 3-Methyl | 1, 3-Piperidinedicarboxylic acid, 1-(1, 1-dimeth

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769433
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769433
• Canonical Smiles: CC(C)(C)OC(=O)N1CCCC(C1)C(=O)OC
• IUPAC Name: 1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate
• InChIKey: LYYJQMCPEHXOEW-UHFFFAOYSA-N
• INCHI: 1S/C12H21NO4/c1-12(2,3)17-11(15)13-7-5-6-9(8-13)10(14)16-4/h9H,5-8H2,1-4H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCCC(C1)C(=O)OC
• Molecular Weight: 243.3
• Reaxy-Rn: 9485530
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9485530&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 Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Methyl ester - Carbamic acid ester - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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: Moisture Sensitive
• Melt Point(°C): 49 °C
• Molecular Weight: 243.300 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 243.147 Da
• Monoisotopic Mass: 243.147 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 295.000
• 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