Cas no 2649070-53-9 (tert-butyl 4-(3-isocyanatobutyl)piperazine-1-carboxylate)

Tert-butyl 4-(3-isocyanatobutyl)piperazine-1-carboxylate is a versatile intermediate in organic synthesis, particularly valued for its reactive isocyanate functional group and protected piperazine moiety. The tert-butyloxycarbonyl (Boc) group enhances stability during handling and storage while allowing selective deprotection under mild acidic conditions. The isocyanate group facilitates efficient coupling with nucleophiles such as amines or alcohols, enabling the construction of ureas or carbamates. This compound is useful in pharmaceutical and agrochemical research for introducing piperazine-based scaffolds into target molecules. Its structural features make it suitable for controlled functionalization in multi-step syntheses, offering flexibility in designing complex heterocyclic systems.
tert-butyl 4-(3-isocyanatobutyl)piperazine-1-carboxylate structure
2649070-53-9 structure
Product Name:tert-butyl 4-(3-isocyanatobutyl)piperazine-1-carboxylate
CAS No:2649070-53-9
MF:C14H25N3O3
MW:283.3666036129
CID:5927751
PubChem ID:165623943
Update Time:2025-06-08

tert-butyl 4-(3-isocyanatobutyl)piperazine-1-carboxylate Chemical and Physical Properties

Names and Identifiers

    • tert-butyl 4-(3-isocyanatobutyl)piperazine-1-carboxylate
    • EN300-1884889
    • 2649070-53-9
    • Inchi: 1S/C14H25N3O3/c1-12(15-11-18)5-6-16-7-9-17(10-8-16)13(19)20-14(2,3)4/h12H,5-10H2,1-4H3
    • InChI Key: ZRSXXNKEFAINBI-UHFFFAOYSA-N
    • SMILES: O(C(C)(C)C)C(N1CCN(CCC(C)N=C=O)CC1)=O

Computed Properties

  • Exact Mass: 283.18959167g/mol
  • Monoisotopic Mass: 283.18959167g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 20
  • Rotatable Bond Count: 6
  • Complexity: 364
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.5
  • Topological Polar Surface Area: 62.2?2

tert-butyl 4-(3-isocyanatobutyl)piperazine-1-carboxylate Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Enamine
EN300-1884889-0.05g
tert-butyl 4-(3-isocyanatobutyl)piperazine-1-carboxylate
2649070-53-9
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$888.0 2023-09-18
Enamine
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Enamine
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$1014.0 2023-09-18
Enamine
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$1057.0 2023-06-03
Enamine
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Enamine
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tert-butyl 4-(3-isocyanatobutyl)piperazine-1-carboxylate
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Enamine
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tert-butyl 4-(3-isocyanatobutyl)piperazine-1-carboxylate
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Enamine
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Enamine
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