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tert-Butyl 1-benzylhexahydropyrrolo[3，4-b]pyrrole-5(1H)-carboxylate - ≥95%, high purity , CAS No.132414-80-3
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
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
Phenylmethylamines Benzylamines Aralkylamines N-alkylpyrrolidines Carbamate esters Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzylamine - Phenylmethylamine - Pyrrolidine carboxylic acid - Aralkylamine - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Carbamic acid ester - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic 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.
Names and Identifiers
IUPAC Name
tert-butyl 1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
INCHI
InChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-12-15-9-10-19(16(15)13-20)11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
InChIKey
YESBJFJJWMHILD-UHFFFAOYSA-N
Smiles
CC(C)(C)OC(=O)N1CC2CCN(C2C1)CC3=CC=CC=C3
Isomeric SMILES
CC(C)(C)OC(=O)N1CC2CCN(C2C1)CC3=CC=CC=C3
PubChem CID
23526730
Molecular Weight
302.42
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
302.400 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
302.199 Da
Monoisotopic Mass
302.199 Da
Topological Polar Surface Area
32.800 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
398.000
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
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