2-Benzylhexahydrocyclopenta[c]pyrrol-4(1H)-one - ≥97% , CAS No.185692-51-7

CAS: 185692-51-7 Cat. No.: B168129 Molecular Weight: 215.29

GRADE & PURITY ≥97%

Synonyms

2-(phenylmethyl)hexahydrocyclopenta[c]pyrrol-4(1H)-one | BCP23566 | 2-Benzylhexahydrocyclopenta[c]pyrrol-4(1H)-one | SB20989 | 2-benzyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one | 2-Benzylhexahydrocyclopenta[c]pyrrol-4(1H)-one, AldrichCPR | 2-benzy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(phenylmethyl)hexahydrocyclopenta[c]pyrrol-4(1H)-one | BCP23566 | 2-Benzylhexahydrocyclopenta[c]pyrrol-4(1H)-one | SB20989 | 2-benzyl-1, 3, 3a, 5, 6, 6a-hexahydrocyclopenta[c]pyrrol-4-one | 2-Benzylhexahydrocyclopenta[c]pyrrol-4(1H)-one, AldrichCPR | 2-benzy

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(=O)C2C1CN(C2)CC3=CC=CC=C3
• IUPAC Name: 2-benzyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one
• InChIKey: DLTLETIGPVMJIX-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO/c16-14-7-6-12-9-15(10-13(12)14)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
• Isomeric SMILES: C1CC(=O)C2C1CN(C2)CC3=CC=CC=C3
• Molecular Weight: 215.29
• Reaxy-Rn: 13603650
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13603650&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines N-alkylpyrrolidines Trialkylamines Ketones Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpyrrolidine - Pyrrolidine - Ketone - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 215.290 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 215.131 Da
• Monoisotopic Mass: 215.131 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1