[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

C16H20F3NO5S — CID 58597266

IUPAC[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C16H20F3NO5S/c1-15(2,3)24-14(21)20-13-6-4-5-10-9-11(7-8-12(10)13)25-26(22,23)16(17,18)19/h7-9,13H,4-6H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyLYWGITFZZJANIL-CYBMUJFWSA-N
MW395.40 g/mol
LogP3.82
Rot. Bonds3

About [(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 58597266) has the molecular formula C16H20F3NO5S and a molecular weight of 395.40 g/mol. Its IUPAC name is [(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID58597266
Molecular FormulaC16H20F3NO5S
Molecular Weight395.40 g/mol
Exact Mass395.10
IUPAC Name[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C16H20F3NO5S/c1-15(2,3)24-14(21)20-13-6-4-5-10-9-11(7-8-12(10)13)25-26(22,23)16(17,18)19/h7-9,13H,4-6H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyLYWGITFZZJANIL-CYBMUJFWSA-N
XLogP3.82
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.82
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 [(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 58597266) is [(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N[C@@H]1CCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of [(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is LYWGITFZZJANIL-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20F3NO5S/c1-15(2,3)24-14(21)20-13-6-4-5-10-9-11(7-8-12(10)13)25-26(22,23)16(17,18)19/h7-9,13H,4-6H2,1-3H3,(H,20,21)/t13-/m1/s1.
What are the key properties of [(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 395.40 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58597266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).