(S)-2-(1-Boc-2-pyrrolidinyl)acetic Acid - ≥98% , CAS No.56502-01-3

CAS: 56502-01-3 Cat. No.: S589500 Molecular Weight: 229.28 Beilstein Registry Number: 478306 EC Number: 611-392-3 PubChem CID: 688605

GRADE & PURITY ≥98%

Synonyms

2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid | Boc-beta3-Homopro-OH, >=98.0% (TLC) | (S)-2-(Carboxymethyl)pyrrolidinium chloride | 2-[(2S)-1-tert-butoxycarbonylpyrrolidin-2-yl]acetic acid | SCHEMBL115846 | [(2S)-1-(tert-Butoxyca

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Building block for necine alkaloids; Synthesis of new analogs of arginine-Vasotocin.

Specifications

Synonyms

2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid | Boc-beta3-Homopro-OH, >=98.0% (TLC) | (S)-2-(Carboxymethyl)pyrrolidinium chloride | 2-[(2S)-1-tert-butoxycarbonylpyrrolidin-2-yl]acetic acid | SCHEMBL115846 | [(2S)-1-(tert-Butoxyca

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCCC1CC(=O)O
• IUPAC Name: 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
• InChIKey: GDWKIRLZWQQMIE-QMMMGPOBSA-N
• INCHI: 1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(12)7-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1CC(=O)O
• WGK Germany: 3
• Alternate CAS: 56502-01-3
• PubChem CID: 688605
• Molecular Weight: 229.28
• Beilstein: 478306

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 Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidine carboxylic acid - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - 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: 1.200
• 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: 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