Methyl 1-(tert-Butoxycarbonyl)-3-pyrrolidinecarboxylate - ≥98%(GC) , CAS No.122684-33-7

CAS: 122684-33-7 Cat. No.: M158164 Molecular Weight: 229.28 EC Number: 800-808-0

GRADE & PURITY ≥98%(GC)

Synonyms

(S)-1-tert-Butoxycarbonyl-pyrrolidine-3-carboxylic acid methyl ester | 1-t-Butyloxycarbonyl-3-methoxycarbonyl pyrrolidine | BCP14957 | 1-tert-butyl 3-methyl pyrrolidine-1,3-dicarboxylate;METHYL 1-N-BOC-DL-BETA-PROLINATE | Methyl (R)-1-Boc-pyrrolidine-3-ca

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(S)-1-tert-Butoxycarbonyl-pyrrolidine-3-carboxylic acid methyl ester | 1-t-Butyloxycarbonyl-3-methoxycarbonyl pyrrolidine | BCP14957 | 1-tert-butyl 3-methyl pyrrolidine-1, 3-dicarboxylate;METHYL 1-N-BOC-DL-BETA-PROLINATE | Methyl (R)-1-Boc-pyrrolidine-3-ca

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488194907
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194907
• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(C1)C(=O)OC
• IUPAC Name: 1-O-tert-butyl 3-O-methyl pyrrolidine-1,3-dicarboxylate
• InChIKey: LIWFYAVKYUQMRE-UHFFFAOYSA-N
• INCHI: 1S/C11H19NO4/c1-11(2,3)16-10(14)12-6-5-8(7-12)9(13)15-4/h8H,5-7H2,1-4H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(C1)C(=O)OC
• Molecular Weight: 229.28
• Reaxy-Rn: 3612162
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3612162&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine carboxylic 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: Pyrrolidine carboxylic 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 pyrrolidine carboxylic acids. These are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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
• Refractive Index: 1.46
• Flash Point(°C): 128 °C
• Boil Point(°C): 105 °C/0.2 mmHg
• Molecular Weight: 229.270 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 229.131 Da
• Monoisotopic Mass: 229.131 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 282.000
• 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