(R)-1-Boc-3-cyanopyrrolidine - ≥96% , CAS No.132945-76-7

CAS: 132945-76-7 Cat. No.: B121671 Molecular Weight: 196.25 Beilstein Registry Number: 8683216 EC Number: 674-616-9

GRADE & PURITY ≥96%

Synonyms

DTXSID70426990 | 1-Boc-3-Cyanopyrrolidine, (R)- | AMY37492 | SCHEMBL13820 | (R)-tert-butyl 3-cyanopyrrolidine-1-carboxylate | MFCD00068050 | (R)-N-BOC-CYANOPYRROLIDINE | 1-pyrrolidinecarboxylic acid, 3-cyano-, 1,1-dimethylethyl ester, (3r)- | (R)-(-)-1-BO

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Product Application:

(R)-1-Boc-3-cyanopyrrolidine can be used as a key intermediate in the synthesis of a β-proline analog named (3R)-carboxy pyrrolidine.

Specifications

Synonyms

DTXSID70426990 | 1-Boc-3-Cyanopyrrolidine, (R)- | AMY37492 | SCHEMBL13820 | (R)-tert-butyl 3-cyanopyrrolidine-1-carboxylate | MFCD00068050 | (R)-N-BOC-CYANOPYRROLIDINE | 1-pyrrolidinecarboxylic acid, 3-cyano-, 1, 1-dimethylethyl ester, (3r)- | (R)-(-)-1-BO

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488196083
• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(C1)C#N
• IUPAC Name: tert-butyl (3R)-3-cyanopyrrolidine-1-carboxylate
• InChIKey: VDDMCMFPUSCJNA-QMMMGPOBSA-N
• INCHI: 1S/C10H16N2O2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-5,7H2,1-3H3/t8-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC[C@H](C1)C#N
• WGK Germany: 3
• Molecular Weight: 196.25
• Beilstein: 8683216
• Reaxy-Rn: 14212302
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14212302&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: Carbamate esters Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidine carboxylic acid - Carbamic acid ester - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - 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: Moisture & Light Sensitive；heat sensitive
• Specific Rotation[α]: [α]/D -21.0±2.0°, c = 1 in methanol
• Molecular Weight: 196.250 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 196.121 Da
• Monoisotopic Mass: 196.121 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 272.000
• 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