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ZINC48201677 structure
ZINC48201677 structure

ZINC48201677

Iupac Name:tert-butyl 3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CAS No.: 194032-49-0
Molecular Weight:212.293
Modify Date.: 2021-08-10 18:41
1. Names and Identifiers
1.1 Name
ZINC48201677
1.2 Synonyms

3-(3,5-dimethylphenoxy)-n-[4-(pyrimidin-2-yloxy)phenyl]propanamide MCULE-5455963143 MOLPORT-010-363-410 Z605659998

1.3 CAS No.
194032-49-0
1.4 CID
53488449
1.5 Molecular Formula
C18H26N2O2S (isomer)
1.6 Inchi
InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-8-4-9(13)6-12-5-8/h8-9,12H,4-7H2,1-3H3
1.7 InChkey
CSQBUSQTOWHXLW-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C)(C)OC(=O)N1CC2CC1CNC2
1.9 Isomers Smiles
CC(C)(C)OC(=O)N1CC2CC1CNC2
2. Computational chemical data
  • Molecular Weight: 212.293g/mol
  • Molecular Formula: C18H26N2O2S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.9
  • Exact Mass: 212.152477885
  • Monoisotopic Mass: 212.152477885
  • Complexity: 260
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 41.6
  • Heavy Atom Count: 15
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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