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7-boc-7-azabicyclo[2.2.1]heptane-2-carboxylic acid - 97%, high purity , CAS No.711082-67-6
Basic Description
Synonyms
711082-67-6 | (1R,2R,4S)-7-[(tert-Butoxy)carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid | 918411-43-5 | endo-7-(tert-Butoxycarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid | (1R,2R,4S)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-
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 Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Pyrrolidine carboxylic acid - Carbamic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic 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
(1R,2R,4S)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
INCHI
InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-7-4-5-9(13)8(6-7)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8+,9+/m0/s1
InChIKey
XRDRXGVDCVQVPV-DJLDLDEBSA-N
Smiles
CC(C)(C)OC(=O)N1C2CCC1C(C2)C(=O)O
Isomeric SMILES
CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](C2)C(=O)O
Molecular Weight
241.2836
Reaxy-Rn
29173375
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29173375&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
241.280 g/mol
XLogP3
1.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
241.131 Da
Monoisotopic Mass
241.131 Da
Topological Polar Surface Area
66.800 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
347.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
3
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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