[(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate

C16H14F3NO5S — CID 147279326

IUPAC[(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C1C2C3C=C[C@@H](C3)C2C(O)N1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO5S/c17-16(18,19)10-3-5-11(6-4-10)26(23,24)25-20-14(21)12-8-1-2-9(7-8)13(12)15(20)22/h1-6,8-9,12-14,21H,7H2/t8-,9?,12?,13?,14?/m0/s1
InChIKeyCRZCWWYNLXEQRP-BNDYRUQMSA-N
MW389.35 g/mol
LogP1.92
Rot. Bonds3

About [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate

[(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 147279326) has the molecular formula C16H14F3NO5S and a molecular weight of 389.35 g/mol. Its IUPAC name is [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID147279326
Molecular FormulaC16H14F3NO5S
Molecular Weight389.35 g/mol
Exact Mass389.05
IUPAC Name[(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C1C2C3C=C[C@@H](C3)C2C(O)N1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO5S/c17-16(18,19)10-3-5-11(6-4-10)26(23,24)25-20-14(21)12-8-1-2-9(7-8)13(12)15(20)22/h1-6,8-9,12-14,21H,7H2/t8-,9?,12?,13?,14?/m0/s1
InChIKeyCRZCWWYNLXEQRP-BNDYRUQMSA-N
XLogP1.92
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate
CID 141235202
[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate
CID 129438810
[1,3,5,7-tetraoxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethyl)benzenesulfonate
CID 87734882
(1R,2R,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1351973
[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 87734779
(1R,2S,5S,6R,7S)-5-hydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 134943649
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
4-[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[5-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 161135441
[5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate
CID 87581119
[2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate
CID 7298097
4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22014834
1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 24767375

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate (CID 147279326) is [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate is O=C1C2C3C=C[C@@H](C3)C2C(O)N1OS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is CRZCWWYNLXEQRP-BNDYRUQMSA-N. The full InChI is InChI=1S/C16H14F3NO5S/c17-16(18,19)10-3-5-11(6-4-10)26(23,24)25-20-14(21)12-8-1-2-9(7-8)13(12)15(20)22/h1-6,8-9,12-14,21H,7H2/t8-,9?,12?,13?,14?/m0/s1.
What are the key properties of [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate?
[(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 389.35 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 147279326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).