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tert-butyl 3-oxo-4-(prop-2-en-1-yl)pyrrolidine-1-carboxylate - 97%, high purity
Basic Description
Synonyms
120871-73-0 | tert-butyl 3-allyl-4-oxopyrrolidine-1-carboxylate | tert-butyl 3-oxo-4-(prop-2-en-1-yl)pyrrolidine-1-carboxylate | tert-butyl 3-oxo-4-prop-2-enylpyrrolidine-1-carboxylate | 1-Boc-4-(prop-2-en-1-yl)pyrrolidin-3-one | SCHEMBL2723574 | N-Boc-4-allyl-3-pyrr
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
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
Pyrrolidine-3-ones Carbamate esters Organic carbonic acids and derivatives Cyclic ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Pyrrolidine carboxylic acid - 3-pyrrolidone - Pyrrolidone - Carbamic acid ester - Cyclic ketone - Carbonic acid derivative - Ketone - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - 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.
Names and Identifiers
IUPAC Name
tert-butyl 3-oxo-4-prop-2-enylpyrrolidine-1-carboxylate
INCHI
InChI=1S/C12H19NO3/c1-5-6-9-7-13(8-10(9)14)11(15)16-12(2,3)4/h5,9H,1,6-8H2,2-4H3
InChIKey
FMKOLWIQHDLUPE-UHFFFAOYSA-N
Smiles
CC(C)(C)OC(=O)N1CC(C(=O)C1)CC=C
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
225.280 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
225.136 Da
Monoisotopic Mass
225.136 Da
Topological Polar Surface Area
46.600 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
304.000
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
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