Methyl 1-Boc-azetidine-3-carboxylate - ≥95% , CAS No.610791-05-4

CAS: 610791-05-4 Cat. No.: M134506 Molecular Weight: 215.25 EC Number: 809-392-5

GRADE & PURITY ≥95%

Synonyms

1-tert-butyl 3-methyl azetidine-1,3-dicarboxylate | A26665 | 3-(2-AMINOETHYL)PIPERIDINE2HCL | SCHEMBL572420 | 1-O-tert-butyl 3-O-methyl azetidine-1,3-dicarboxylate | AZETIDINE-1,3-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER 3-METHYL ESTER | BCP15597 | BL007805 |

Storage

Room temperature

Shipped In

Normal

Overview

Building block used as a precursor to the synthesis of azaspiro[3.4]octanes developed in the Carreira group. This substrate can be readily functionalized via enolization at the 3-position in the presence of LDA.

Specifications

Synonyms

1-tert-butyl 3-methyl azetidine-1, 3-dicarboxylate | A26665 | 3-(2-AMINOETHYL)PIPERIDINE2HCL | SCHEMBL572420 | 1-O-tert-butyl 3-O-methyl azetidine-1, 3-dicarboxylate | AZETIDINE-1, 3-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER 3-METHYL ESTER | BCP15597 | BL007805 |

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC(C1)C(=O)OC
• IUPAC Name: 1-O-tert-butyl 3-O-methyl azetidine-1,3-dicarboxylate
• InChIKey: SECFRXGVLMVUPD-UHFFFAOYSA-N
• INCHI: 1S/C10H17NO4/c1-10(2,3)15-9(13)11-5-7(6-11)8(12)14-4/h7H,5-6H2,1-4H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC(C1)C(=O)OC
• Molecular Weight: 215.25
• Reaxy-Rn: 14466803
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14466803&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azetidines
      • Subclass Azetidinecarboxylic acids or derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azetidines
• Subclass: Azetidinecarboxylic acids or derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Azetidinecarboxylic acids
• Alternative Parents: Methyl esters Carbamate esters Tertiary amines Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azetidinecarboxylic acid - Methyl ester - Carbamic acid ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azetidinecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an azetidine ring.
• 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: 1.452
• Flash Point(°F): 117℃
• Flash Point(°C): 117℃
• Boil Point(°C): 265-272℃
• Molecular Weight: 215.250 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 215.116 Da
• Monoisotopic Mass: 215.116 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 263.000
• 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