[4-[(2-methyl-4-phenylbutan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate

C19H24F3NO5S — CID 87893683

IUPAC[4-[(2-methyl-4-phenylbutan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCC(C)(CCc1ccccc1)OC(=O)NC1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H24F3NO5S/c1-18(2,13-12-14-6-4-3-5-7-14)27-17(24)23-15-8-10-16(11-9-15)28-29(25,26)19(20,21)22/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,23,24)
InChIKeyQINVFKGQFIUZBE-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.43
Rot. Bonds7

About [4-[(2-methyl-4-phenylbutan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate

[4-[(2-methyl-4-phenylbutan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 87893683) has the molecular formula C19H24F3NO5S and a molecular weight of 435.46 g/mol. Its IUPAC name is [4-[(2-methyl-4-phenylbutan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2-methyl-4-phenylbutan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID87893683
Molecular FormulaC19H24F3NO5S
Molecular Weight435.46 g/mol
Exact Mass435.13
IUPAC Name[4-[(2-methyl-4-phenylbutan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCC(C)(CCc1ccccc1)OC(=O)NC1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H24F3NO5S/c1-18(2,13-12-14-6-4-3-5-7-14)27-17(24)23-15-8-10-16(11-9-15)28-29(25,26)19(20,21)22/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,23,24)
InChIKeyQINVFKGQFIUZBE-UHFFFAOYSA-N
XLogP4.43
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of [4-[(2-methyl-4-phenylbutan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2-methyl-4-phenylbutan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate (CID 87893683) is [4-[(2-methyl-4-phenylbutan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2-methyl-4-phenylbutan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2-methyl-4-phenylbutan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate is CC(C)(CCc1ccccc1)OC(=O)NC1CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-[(2-methyl-4-phenylbutan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is QINVFKGQFIUZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO5S/c1-18(2,13-12-14-6-4-3-5-7-14)27-17(24)23-15-8-10-16(11-9-15)28-29(25,26)19(20,21)22/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,23,24).
What are the key properties of [4-[(2-methyl-4-phenylbutan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate?
[4-[(2-methyl-4-phenylbutan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 435.46 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methyl-4-phenylbutan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87893683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).