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tert-butyl cis-3-fluoro-4-hydroxypyrrolidine-1-carboxylate - 97%, high purity
Basic Description
Synonyms
1174020-48-4 | tert-butyl (3s,4r)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate | (3S,4R)-1-Boc-3-fluoro-4-hydroxypyrrolidine | 2055223-76-0 | cis-tert-Butyl 3-fluoro-4-hydroxypyrrolidine-1-carboxylate | tert-butyl cis-3-fluoro-4-hydroxypyrrolidine-1-carboxylate | (3S,
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
Carbamate esters Secondary alcohols Fluorohydrins Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Pyrrolidine carboxylic acid - Carbamic acid ester - Fluorohydrin - Halohydrin - Secondary alcohol - Azacycle - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - 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 (3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate
INCHI
InChI=1S/C9H16FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6-7,12H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKey
KTBDFQPHEPDHQW-NKWVEPMBSA-N
Smiles
CC(C)(C)OC(=O)N1CC(C(C1)F)O
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
205.230 g/mol
XLogP3
0.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
205.111 Da
Monoisotopic Mass
205.111 Da
Topological Polar Surface Area
49.800 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
227.000
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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