1-Boc-3-cyano-4-pyrrolidinone - ≥97% , CAS No.175463-32-8

CAS: 175463-32-8 Cat. No.: B121674 Molecular Weight: 210.23 EC Number: 700-004-9

GRADE & PURITY ≥97%

Synonyms

1-tert-Butoxycarbonyl-3-cyano-4-pyrrolidinone | EN300-91127 | 1-tert-Butoxycarbonyl-3-cyano-4-pyrrolidone | 1-n-boc-3-cyanopyrrolidin-4-one | B4761 | FT-0630202 | PB14230 | SCHEMBL625040 | AKOS005146242 | tert-Butyl 3-cyano-4-oxo-pyrrolidine-1-carboxylate

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1-tert-Butoxycarbonyl-3-cyano-4-pyrrolidinone | EN300-91127 | 1-tert-Butoxycarbonyl-3-cyano-4-pyrrolidone | 1-n-boc-3-cyanopyrrolidin-4-one | B4761 | FT-0630202 | PB14230 | SCHEMBL625040 | AKOS005146242 | tert-Butyl 3-cyano-4-oxo-pyrrolidine-1-carboxylate

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Pubchem Sid: 504761485
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761485
• Canonical Smiles: CC(C)(C)OC(=O)N1CC(C(=O)C1)C#N
• IUPAC Name: tert-butyl 3-cyano-4-oxopyrrolidine-1-carboxylate
• InChIKey: RKUQLKRPWWYRIG-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2O3/c1-10(2,3)15-9(14)12-5-7(4-11)8(13)6-12/h7H,5-6H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC(C(=O)C1)C#N
• Molecular Weight: 210.23
• Reaxy-Rn: 7811657
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7811657&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxoprolines
• Alternative Parents: Pyrrolidine carboxylic acids Pyrrolidine-3-ones Carbamate esters Organic carbonic acids and derivatives Cyclic ketones Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - 3-pyrrolidone - Carbamic acid ester - Ketone - Carbonic acid derivative - Cyclic ketone - Nitrile - Carbonitrile - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxoprolines. These are compounds containing an oxoproline moiety, which consists of a pyrrolidine ring bearing a carboxylic acid group at the ring position 2, and a ketone group.
• 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: Air & Heat sensitive
• Melt Point(°C): 160°C
• Molecular Weight: 210.230 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 210.1 Da
• Monoisotopic Mass: 210.1 Da
• Topological Polar Surface Area: 70.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 334.000
• 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