2-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}acetic acid - ≥97% , CAS No.175526-97-3

CAS: 175526-97-3 Cat. No.: T174997 Molecular Weight: 229.27 EC Number: 674-664-0 PubChem CID: 4343771

GRADE & PURITY ≥97%

Synonyms

SY097398 | 1-Boc-Pyrrolidin-3-acetic acid | A3898 | N-Boc-3-pyrrolidineacetic acid | GS-4481 | 2-(1-(tert-butoxycarbonyl)pyrrolidin-3-yl)acetic acid;N-Boc-3-pyrrolidineacetic Acid | J-502374 | J-502266 | 1-Boc-3-pyrrolidine acetic acid | Q-102853 | 1-boc-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY097398 | 1-Boc-Pyrrolidin-3-acetic acid | A3898 | N-Boc-3-pyrrolidineacetic acid | GS-4481 | 2-(1-(tert-butoxycarbonyl)pyrrolidin-3-yl)acetic acid;N-Boc-3-pyrrolidineacetic Acid | J-502374 | J-502266 | 1-Boc-3-pyrrolidine acetic acid | Q-102853 | 1-boc-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488194825
• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(C1)CC(=O)O
• IUPAC Name: 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
• InChIKey: SKEXQIJIXQSFRX-UHFFFAOYSA-N
• INCHI: 1S/C11H19NO4/c1-11(2,3)16-10(15)12-5-4-8(7-12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(C1)CC(=O)O
• PubChem CID: 4343771
• Molecular Weight: 229.27

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: Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidine carboxylic acid - Carbamic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - 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

• Molecular Weight: 229.270 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 229.131 Da
• Monoisotopic Mass: 229.131 Da
• Topological Polar Surface Area: 66.800 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