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

C16H20F3NO5S — CID 18651771

IUPAC[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C16H20F3NO5S/c1-15(2,3)24-14(21)20-12-6-4-10-5-7-13(9-11(10)8-12)25-26(22,23)16(17,18)19/h5,7,9,12H,4,6,8H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyCGDVVIWSCYRFOH-LBPRGKRZSA-N
MW395.40 g/mol
LogP3.30
Rot. Bonds3

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

[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 18651771) has the molecular formula C16H20F3NO5S and a molecular weight of 395.40 g/mol. Its IUPAC name is [(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID18651771
Molecular FormulaC16H20F3NO5S
Molecular Weight395.40 g/mol
Exact Mass395.10
IUPAC Name[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C16H20F3NO5S/c1-15(2,3)24-14(21)20-12-6-4-10-5-7-13(9-11(10)8-12)25-26(22,23)16(17,18)19/h5,7,9,12H,4,6,8H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyCGDVVIWSCYRFOH-LBPRGKRZSA-N
XLogP3.30
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 ≤ 53.30
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 [(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 18651771) is [(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N[C@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.
What is the InChIKey of [(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is CGDVVIWSCYRFOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20F3NO5S/c1-15(2,3)24-14(21)20-12-6-4-10-5-7-13(9-11(10)8-12)25-26(22,23)16(17,18)19/h5,7,9,12H,4,6,8H2,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of [(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 395.40 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18651771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).