Cas no 1029720-19-1 (tert-butyl N-(3,3-difluorocyclobutyl)carbamate)

Tert-butyl N-(3,3-difluorocyclobutyl)carbamate is a fluorinated carbamate derivative with applications in pharmaceutical and agrochemical research. Its key structural features include a cyclobutyl ring with geminal difluorination, enhancing metabolic stability and influencing lipophilicity. The tert-butyloxycarbonyl (Boc) protecting group offers selective deprotection under mild acidic conditions, making it valuable in peptide synthesis and intermediate preparation. The difluorocyclobutyl moiety contributes to conformational rigidity, potentially improving binding affinity in bioactive molecules. This compound is particularly useful in medicinal chemistry for probing fluorine effects on pharmacokinetics and bioactivity. It is typically handled under inert conditions to preserve stability.
tert-butyl N-(3,3-difluorocyclobutyl)carbamate structure
1029720-19-1 structure
Product Name:tert-butyl N-(3,3-difluorocyclobutyl)carbamate
CAS No:1029720-19-1
MF:C9H15F2NO2
MW:207.217709779739
MDL:MFCD10001483
CID:2110461
PubChem ID:71288132
Update Time:2025-06-07

tert-butyl N-(3,3-difluorocyclobutyl)carbamate Chemical and Physical Properties

Names and Identifiers

    • tert-butyl 3,3-difluorocyclobutylcarbamate
    • tert-butyl N-(3,3-difluorocyclobutyl)carbamate
    • N-(3,3-Difluorocyclobutyl)carbamic acid 1,1-dimethylethyl ester
    • Carbamic acid, N-(3,3-difluorocyclobutyl)-,1,1-dimethylethyl ester
    • tert-butyl 3,3-difluoro-cyclobutylcarbamate
    • CS-0018340
    • AS-50702
    • MFCD10001483
    • AKOS025117605
    • 1029720-19-1
    • DA-16146
    • N-Boc-3,3-difluorocyclobutanamine
    • SCHEMBL14750990
    • tert-Butyl (3,3-difluorocyclobutyl)carbamate
    • P10907
    • SB22123
    • SY234071
    • t-Butyl 3,3-difluorocyclobutylcarbamate
    • tert-Butyl(3,3-difluorocyclobutyl)carbamate
    • MDL： MFCD10001483
    • Inchi： 1S/C9H15F2NO2/c1-8(2,3)14-7(13)12-6-4-9(10,11)5-6/h6H,4-5H2,1-3H3,(H,12,13)
    • InChI Key： AYWSUTXVTWBHLF-UHFFFAOYSA-N
    • SMILES： FC1(CC(C1)NC(=O)OC(C)(C)C)F

Computed Properties

  • Exact Mass: 207.10700
  • Monoisotopic Mass: 207.10708505g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 4
  • Complexity: 228
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.2
  • Topological Polar Surface Area: 38.3?2

Experimental Properties

  • Density: 1.13±0.1 g/cm3 (20 oC 760 Torr),
  • Boiling Point: 254.0±40.0 oC (760 Torr),
  • Flash Point: 107.4±27.3 oC,
  • Solubility: Slightly soluble (3.7 g/l) (25 o C),
  • PSA: 41.82000
  • LogP: 2.51320

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