[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate

C19H24F3NO3S — CID 10993129

IUPAC[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
SMILESC[C@H]1[C@H]2Cc3ccc(OS(=O)(=O)C(F)(F)F)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C19H24F3NO3S/c1-12-17-9-14-5-6-15(26-27(24,25)19(20,21)22)10-16(14)18(12,2)7-8-23(17)11-13-3-4-13/h5-6,10,12-13,17H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1
InChIKeyUBEXGYVVGBCJAB-JBBXEZCESA-N
MW403.47 g/mol
LogP3.85
Rot. Bonds4

About [(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate

[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate (PubChem CID 10993129) has the molecular formula C19H24F3NO3S and a molecular weight of 403.47 g/mol. Its IUPAC name is [(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
PubChem CID10993129
Molecular FormulaC19H24F3NO3S
Molecular Weight403.47 g/mol
Exact Mass403.14
IUPAC Name[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
SMILESC[C@H]1[C@H]2Cc3ccc(OS(=O)(=O)C(F)(F)F)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C19H24F3NO3S/c1-12-17-9-14-5-6-15(26-27(24,25)19(20,21)22)10-16(14)18(12,2)7-8-23(17)11-13-3-4-13/h5-6,10,12-13,17H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1
InChIKeyUBEXGYVVGBCJAB-JBBXEZCESA-N
XLogP3.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate (CID 10993129) is [(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate is C[C@H]1[C@H]2Cc3ccc(OS(=O)(=O)C(F)(F)F)cc3[C@]1(C)CCN2CC1CC1.
What is the InChIKey of [(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The InChIKey is UBEXGYVVGBCJAB-JBBXEZCESA-N. The full InChI is InChI=1S/C19H24F3NO3S/c1-12-17-9-14-5-6-15(26-27(24,25)19(20,21)22)10-16(14)18(12,2)7-8-23(17)11-13-3-4-13/h5-6,10,12-13,17H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1.
What are the key properties of [(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate has a molecular weight of 403.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10993129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).