(3S,4R)-1-tert-butyl 3-methyl 4-aminopiperidine-1,3-dicarboxylate - ≥98% , CAS No.1620128-54-2

CAS: 1620128-54-2 Cat. No.: S1289145 Molecular Weight: 258.31 PubChem CID: 58745510

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(C(C1)C(=O)OC)N
• IUPAC Name: 1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopiperidine-1,3-dicarboxylate
• InChIKey: NBPKQJCULPQVNO-DTWKUNHWSA-N
• INCHI: 1S/C12H22N2O4/c1-12(2,3)18-11(16)14-6-5-9(13)8(7-14)10(15)17-4/h8-9H,5-7,13H2,1-4H3/t8-,9+/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC[C@H]([C@H](C1)C(=O)OC)N
• PubChem CID: 58745510
• Molecular Weight: 258.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• 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: Beta amino acids and derivatives
• Alternative Parents: Piperidinecarboxylic acids Aminopiperidines Methyl esters Carbamate esters Tertiary amines Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Beta amino acid or derivatives - Piperidinecarboxylic acid - 4-aminopiperidine - Piperidine - Carbamic acid ester - Methyl ester - Carboxylic acid ester - Tertiary amine - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Amine - Primary amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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: 258.310 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 258.158 Da
• Monoisotopic Mass: 258.158 Da
• Topological Polar Surface Area: 81.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 325.000
• 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