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2-(tert-Butoxycarbonyl)-2-azabicyclo[3.1.0]hexane-1-carboxylic acid - ≥95%, high purity , CAS No.1251004-87-1
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Amino acids, peptides, and analogues
Intermediate Tree Nodes
Amino acids and derivatives
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Piperidinecarboxylic acids Pyrrolidine carboxylic acids Cyclopropanecarboxylic acids Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Alpha-amino acid or derivatives - Piperidinecarboxylic acid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Cyclopropanecarboxylic acid - Cyclopropanecarboxylic acid or derivatives - Piperidine - Pyrrolidine - Carbamic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aliphatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
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
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid
INCHI
InChI=1S/C11H17NO4/c1-10(2,3)16-9(15)12-5-4-7-6-11(7,12)8(13)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKey
ALUFNEQAPCLIBB-UHFFFAOYSA-N
Smiles
CC(C)(C)OC(=O)N1CCC2C1(C2)C(=O)O
Isomeric SMILES
CC(C)(C)OC(=O)N1CCC2C1(C2)C(=O)O
Alternate CAS
1251004-87-1,1807940-61-9
PubChem CID
10036678
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
227.260 g/mol
XLogP3
1.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
227.116 Da
Monoisotopic Mass
227.116 Da
Topological Polar Surface Area
66.800 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
346.000
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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