(R)-1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate hydrochloride - ≥95% , CAS No.1251903-83-9

CAS: 1251903-83-9 Cat. No.: R586783 Molecular Weight: 280.75 PubChem CID: 45072222

GRADE & PURITY ≥95%

Synonyms

(R)-1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate hydrochloride ee | (R)-4-n-boc-piperazine-2-carboxylic acid methyl ester HCl | 1251903-83-9 | 1-O-tert-butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate;hydrochloride | DTXSID80662468 | (R)-1-tert-Bu

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

(R)-1-tert-Butyl 3-methyl piperazine-1, 3-dicarboxylate hydrochloride ee | (R)-4-n-boc-piperazine-2-carboxylic acid methyl ester HCl | 1251903-83-9 | 1-O-tert-butyl 3-O-methyl (3R)-piperazine-1, 3-dicarboxylate;hydrochloride | DTXSID80662468 | (R)-1-tert-Bu

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504770525
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770525
• Canonical Smiles: CC(C)(C)OC(=O)N1CCNC(C1)C(=O)OC.Cl
• IUPAC Name: 1-O-tert-butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate;hydrochloride
• InChIKey: MEZKKNPBRVNHQT-DDWIOCJRSA-N
• INCHI: 1S/C11H20N2O4.ClH/c1-11(2,3)17-10(15)13-6-5-12-8(7-13)9(14)16-4;/h8,12H,5-7H2,1-4H3;1H/t8-;/m1./s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCN[C@H](C1)C(=O)OC.Cl
• PubChem CID: 45072222
• Molecular Weight: 280.75

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 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• 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 - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Piperazine carboxylic acids Methyl esters Carbamate esters Tertiary amines Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Piperazine-1-carboxylic acid - Piperazine-2-carboxylic acid - 1,4-diazinane - Piperazine - Methyl ester - Carbamic acid ester - Carboxylic acid ester - Tertiary amine - Azacycle - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Hydrochloride - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 280.750 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 280.119 Da
• Monoisotopic Mass: 280.119 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 298.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

XLogP3