[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate

C12H18F3NO5S — CID 122525569

IUPAC[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1C=C(OS(=O)(=O)C(F)(F)F)CCC1
InChIInChI=1S/C12H18F3NO5S/c1-11(2,3)20-10(17)16-8-5-4-6-9(7-8)21-22(18,19)12(13,14)15/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyZIAFNACXMKOQKG-UHFFFAOYSA-N
MW345.34 g/mol
LogP2.81
Rot. Bonds3

About [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate

[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 122525569) has the molecular formula C12H18F3NO5S and a molecular weight of 345.34 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID122525569
Molecular FormulaC12H18F3NO5S
Molecular Weight345.34 g/mol
Exact Mass345.09
IUPAC Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1C=C(OS(=O)(=O)C(F)(F)F)CCC1
InChIInChI=1S/C12H18F3NO5S/c1-11(2,3)20-10(17)16-8-5-4-6-9(7-8)21-22(18,19)12(13,14)15/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyZIAFNACXMKOQKG-UHFFFAOYSA-N
XLogP2.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]propanoic acid
CID 175030250
[(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 146168056
tert-butyl N-[(1R)-3-cyanocyclopent-2-en-1-yl]carbamate
CID 118685831
tert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate
CID 123304460
[(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate
CID 87932849
[5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate
CID 121317441
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158790732
tert-butyl N-[(1S)-2-(difluoromethylidene)cyclopentyl]carbamate
CID 129026517
tert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate
CID 164585827
tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140795891
[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate
CID 162383913
tert-butyl N-[(1R)-3-(difluoromethylidene)cyclohexyl]carbamate
CID 171829556

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate (CID 122525569) is [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NC1C=C(OS(=O)(=O)C(F)(F)F)CCC1.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is ZIAFNACXMKOQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO5S/c1-11(2,3)20-10(17)16-8-5-4-6-9(7-8)21-22(18,19)12(13,14)15/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate?
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 345.34 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 122525569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).