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(Racemic trans)-1-tert-butyl 3-methyl 4-(2-Chloro-5-methylpyridin-3-yl)pyrrolidine-1,3-dicarboxylate , CAS No.1228070-72-1
Basic Description
Synonyms
(Racemic trans)-1-tert-butyl 3-methyl 4-(2-Chloro-5-methylpyridin-3-yl)pyrrolidine-1,3-dicarboxylate, AldrichCPR | 1228070-72-1 | trans-1-tert-Butyl 3-methyl 4-(2-chloro-5-methylpyridin-3-yl)pyrrolidine-1,3-dicarboxylate | 1-(Tert-butyl) 3-methyl (3R,4S)-
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Pyrrolidinylpyridines
Intermediate Tree Nodes
Not available
Direct Parent
Pyrrolidinylpyridines
Alternative Parents
Pyrrolidine carboxylic acids Methylpyridines 2-halopyridines Aryl chlorides Methyl esters Heteroaromatic compounds Carbamate esters Tertiary amines Monocarboxylic acids and derivatives Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyrrolidinylpyridine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - 2-halopyridine - Methylpyridine - Aryl chloride - Aryl halide - Pyrrolidine - Heteroaromatic compound - Carbamic acid ester - Methyl ester - Amino acid or derivatives - Tertiary amine - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyrrolidinylpyridines. These are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.
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
1-O-tert-butyl 3-O-methyl (3R,4S)-4-(2-chloro-5-methylpyridin-3-yl)pyrrolidine-1,3-dicarboxylate
INCHI
InChI=1S/C17H23ClN2O4/c1-10-6-11(14(18)19-7-10)12-8-20(9-13(12)15(21)23-5)16(22)24-17(2,3)4/h6-7,12-13H,8-9H2,1-5H3/t12-,13+/m1/s1
InChIKey
UHOACTCEPNBWQZ-OLZOCXBDSA-N
Smiles
CC1=CC(=C(N=C1)Cl)C2CN(CC2C(=O)OC)C(=O)OC(C)(C)C
Isomeric SMILES
CC1=CC(=C(N=C1)Cl)[C@H]2CN(C[C@@H]2C(=O)OC)C(=O)OC(C)(C)C
WGK Germany
3
PubChem CID
46318142
Molecular Weight
354.83
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
354.800 g/mol
XLogP3
2.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
5
Exact Mass
354.135 Da
Monoisotopic Mass
354.135 Da
Topological Polar Surface Area
68.700 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
480.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
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
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