anti-3-tert-butoxycarbonyl-3-azabicyclo[3.2.1]octane-8-carboxylic acid - ≥97% , CAS No.1290626-04-8

CAS: 1290626-04-8 Cat. No.: A628129 Molecular Weight: 255.31 EC Number: 894-572-6 PubChem CID: 86334839

GRADE & PURITY ≥97%

Synonyms

1290626-04-8 | (Meso-1R,5S,8R)-3-(Tert-Butoxycarbonyl)-3-Azabicyclo[3.2.1]Octane-8-Carboxylic Acid | (8-anti)-3-(tert-Butoxycarbonyl)-3-azabicyclo[3.2.1]octane-8-carboxylic acid | (8-anti)-3-(tert-Butoxycarbonyl)-3-azabicyclo[3.2.1]octane-8-carboxylicacid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1290626-04-8 | (Meso-1R, 5S, 8R)-3-(Tert-Butoxycarbonyl)-3-Azabicyclo[3.2.1]Octane-8-Carboxylic Acid | (8-anti)-3-(tert-Butoxycarbonyl)-3-azabicyclo[3.2.1]octane-8-carboxylic acid | (8-anti)-3-(tert-Butoxycarbonyl)-3-azabicyclo[3.2.1]octane-8-carboxylicacid

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC2CCC(C1)C2C(=O)O
• IUPAC Name: (1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
• InChIKey: YKUHLURNVRVYFU-ULKQDVFKSA-N
• INCHI: 1S/C13H21NO4/c1-13(2,3)18-12(17)14-6-8-4-5-9(7-14)10(8)11(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t8-,9+,10?
• Isomeric SMILES: CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)C2C(=O)O
• PubChem CID: 86334839
• Molecular Weight: 255.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Azepanes Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperidinecarboxylic acid - Azepane - 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 piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 255.310 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 255.147 Da
• Monoisotopic Mass: 255.147 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 346.000
• 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