[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]quinolin-7-yl] trifluoromethanesulfonate

C18H19F3N2O5S — CID 171792185

IUPAC[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]quinolin-7-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1(c2cc(OS(=O)(=O)C(F)(F)F)cc3ncccc23)CC1
InChIInChI=1S/C18H19F3N2O5S/c1-16(2,3)27-15(24)23-17(6-7-17)13-9-11(28-29(25,26)18(19,20)21)10-14-12(13)5-4-8-22-14/h4-5,8-10H,6-7H2,1-3H3,(H,23,24)
InChIKeyLVRNLYDRPRFIGV-UHFFFAOYSA-N
MW432.42 g/mol
LogP3.98
Rot. Bonds4

About [5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]quinolin-7-yl] trifluoromethanesulfonate

[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]quinolin-7-yl] trifluoromethanesulfonate (PubChem CID 171792185) has the molecular formula C18H19F3N2O5S and a molecular weight of 432.42 g/mol. Its IUPAC name is [5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]quinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]quinolin-7-yl] trifluoromethanesulfonate
PubChem CID171792185
Molecular FormulaC18H19F3N2O5S
Molecular Weight432.42 g/mol
Exact Mass432.10
IUPAC Name[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]quinolin-7-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1(c2cc(OS(=O)(=O)C(F)(F)F)cc3ncccc23)CC1
InChIInChI=1S/C18H19F3N2O5S/c1-16(2,3)27-15(24)23-17(6-7-17)13-9-11(28-29(25,26)18(19,20)21)10-14-12(13)5-4-8-22-14/h4-5,8-10H,6-7H2,1-3H3,(H,23,24)
InChIKeyLVRNLYDRPRFIGV-UHFFFAOYSA-N
XLogP3.98
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]quinolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]quinolin-7-yl] trifluoromethanesulfonate (CID 171792185) is [5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]quinolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]quinolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]quinolin-7-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NC1(c2cc(OS(=O)(=O)C(F)(F)F)cc3ncccc23)CC1.
What is the InChIKey of [5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]quinolin-7-yl] trifluoromethanesulfonate?
The InChIKey is LVRNLYDRPRFIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O5S/c1-16(2,3)27-15(24)23-17(6-7-17)13-9-11(28-29(25,26)18(19,20)21)10-14-12(13)5-4-8-22-14/h4-5,8-10H,6-7H2,1-3H3,(H,23,24).
What are the key properties of [5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]quinolin-7-yl] trifluoromethanesulfonate?
[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]quinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 432.42 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]quinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 171792185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).