3-(Boc-amino)pyrrolidine - ≥98% , CAS No.99724-19-3

CAS: 99724-19-3 Cat. No.: B121660 Molecular Weight: 186.25 EC Number: 639-392-9

GRADE & PURITY ≥98%

Synonyms

3-tertbutoxycarbonylaminopyrrolidine | 3-tert-butoxycarbonylaminopyrrolidine | 3-(Boc-amino)pyrrolidine, 95% | 3-Boc-aminopyrrolidine | racemic pyrrolidin-3-yl-carbamic acid tert butyl ester | tert-Butyl 3-pyrrolidinylcarbamate, AldrichCPR | 3-[(tert-Buto

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

(+/-)-3-(Boc-amino)pyrrolidine is the homochiral starting materials utilised in the synthesis of all of the chiral compounds. Reactant in the peptide activated G-protein coupled receptors test.

Specifications

Synonyms

3-tertbutoxycarbonylaminopyrrolidine | 3-tert-butoxycarbonylaminopyrrolidine | 3-(Boc-amino)pyrrolidine, 95% | 3-Boc-aminopyrrolidine | racemic pyrrolidin-3-yl-carbamic acid tert butyl ester | tert-Butyl 3-pyrrolidinylcarbamate, AldrichCPR | 3-[(tert-Buto

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193059
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193059
• Canonical Smiles: CC(C)(C)OC(=O)NC1CCNC1
• IUPAC Name: tert-butyl N-pyrrolidin-3-ylcarbamate
• InChIKey: DQQJBEAXSOOCPG-UHFFFAOYSA-N
• INCHI: 1S/C9H18N2O2/c1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7,10H,4-6H2,1-3H3,(H,11,12)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1CCNC1
• WGK Germany: 3
• Molecular Weight: 186.25
• Reaxy-Rn: 4180161
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4180161&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidines
• Alternative Parents: Carbamate esters Organic carbonic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidine - Carbamic acid ester - Carbonic acid derivative - Secondary aliphatic amine - Secondary amine - Azacycle - Organopnictogen compound - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidines. These are compounds containing a pyrrolidine ring, which 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

• Solubility: Soluble in Methanol(almost transparency).
• Sensitivity: Air Sensitive
• Melt Point(°C): 54°C
• Molecular Weight: 186.250 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 186.137 Da
• Monoisotopic Mass: 186.137 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 187.000
• 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