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Home> Hot Product Listed T   > T6836546
3586-84-3 structure

T6836546

Iupac Name:(1R,2R)-2-benzoylcyclohexane-1-carboxylate
CAS No.:3586-84-3
Molecular Weight:231.2671
Molecular Formula:C11H10N4O3S (isomer)
Names and Identifiers
Synonyms

1-{2-[methyl(phenyl)amino]acetyl}piperidine-4-carboxamide MCULE-8281809037 MOLPORT-009-520-339 Z46175903 ZINC48613871

Inchi
InChI=1/C14H16O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-3,6-7,11-12H,4-5,8-9H2,(H,16,17)/t11-,12-/m1/s1
Canonical Smiles
C1CCC(C(C1)C(=O)C2=CC=CC=C2)C(=O)[O-]
Isomers Smiles
C1CC[C@H]([C@@H](C1)C(=O)C2=CC=CC=C2)C(=O)[O-]
Properties
Melting Point
150-153°C
Refractive Index
1.561
Computational chemical data
  • Molecular Weight:231.2671g/mol
  • Molecular Formula:C11H10N4O3S
  • Exact Mass:231.102119
  • Monoisotopic Mass:231.102119
  • Complexity:286
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:57.2
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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