1-benzyl 4-tert-butyl (2S)-2-(hydroxymethyl)piperazine-1,4-dicarboxylate - ≥97% , CAS No.529516-61-8

CAS: 529516-61-8 Cat. No.: B634055 Molecular Weight: 350.42 PubChem CID: 25324818

GRADE & PURITY ≥97%

Synonyms

529516-61-8 | (S)-1-BENZYL 4-TERT-BUTYL 2-(HYDROXYMETHYL)PIPERAZINE-1,4-DICARBOXYLATE | 1-benzyl 4-tert-butyl (2S)-2-(hydroxymethyl)piperazine-1,4-dicarboxylate | 1-Benzyl 4-(tert-butyl) (S)-2-(hydroxymethyl)piperazine-1,4-dicarboxylate | 1-O-benzyl 4-O-t

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

529516-61-8 | (S)-1-BENZYL 4-TERT-BUTYL 2-(HYDROXYMETHYL)PIPERAZINE-1, 4-DICARBOXYLATE | 1-benzyl 4-tert-butyl (2S)-2-(hydroxymethyl)piperazine-1, 4-dicarboxylate | 1-Benzyl 4-(tert-butyl) (S)-2-(hydroxymethyl)piperazine-1, 4-dicarboxylate | 1-O-benzyl 4-O-t

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCN(C(C1)CO)C(=O)OCC2=CC=CC=C2
• IUPAC Name: 1-O-benzyl 4-O-tert-butyl (2S)-2-(hydroxymethyl)piperazine-1,4-dicarboxylate
• InChIKey: UINOMZOGOKYFHD-HNNXBMFYSA-N
• INCHI: 1S/C18H26N2O5/c1-18(2,3)25-16(22)19-9-10-20(15(11-19)12-21)17(23)24-13-14-7-5-4-6-8-14/h4-8,15,21H,9-13H2,1-3H3/t15-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCN([C@@H](C1)CO)C(=O)OCC2=CC=CC=C2
• PubChem CID: 25324818
• Molecular Weight: 350.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Piperazine carboxylic acids Carbamate esters Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Piperazine-1-carboxylic acid - 1,4-diazinane - Piperazine - Carbamic acid ester - Azacycle - Organoheterocyclic compound - Primary alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Alcohol - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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: 350.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 350.184 Da
• Monoisotopic Mass: 350.184 Da
• Topological Polar Surface Area: 79.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 457.000
• 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: 1