1-tert-butyl 3-methyl (3S)-pyrrolidine-1,3-dicarboxylate - ≥97% , CAS No.313706-15-9

CAS: 313706-15-9 Cat. No.: T176094 Molecular Weight: 229.276

GRADE & PURITY ≥97%

Synonyms

AKOS022177561 | (S)-1-Boc-pyrrolidine-3-carboxylic acid methyl ester | 1-(tert-butyl) 3-methyl (S)-pyrrolidine-1,3-dicarboxylate | (S)-1-tert-butyl 3-methyl pyrrolidine-1,3-dicarboxylate | 1-tert-butyl 3-methyl (3S)-pyrrolidine-1,3-dicarboxylate | A26488

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS022177561 | (S)-1-Boc-pyrrolidine-3-carboxylic acid methyl ester | 1-(tert-butyl) 3-methyl (S)-pyrrolidine-1, 3-dicarboxylate | (S)-1-tert-butyl 3-methyl pyrrolidine-1, 3-dicarboxylate | 1-tert-butyl 3-methyl (3S)-pyrrolidine-1, 3-dicarboxylate | A26488

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(C1)C(=O)OC
• IUPAC Name: 1-O-tert-butyl 3-O-methyl (3S)-pyrrolidine-1,3-dicarboxylate
• InChIKey: LIWFYAVKYUQMRE-QMMMGPOBSA-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/t8-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC[C@@H](C1)C(=O)OC
• Molecular Weight: 229.276
• 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 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: Pyrrolidine carboxylic 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 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

• 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: 1
• 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