[(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate

C19H24F3NO5S — CID 87932849

IUPAC[(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H]1C2CC[C@@H]1Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1C2
InChIInChI=1S/C19H24F3NO5S/c1-18(2,3)27-17(24)23-16-12-4-5-13(16)9-14-10-15(7-6-11(14)8-12)28-29(25,26)19(20,21)22/h6-7,10,12-13,16H,4-5,8-9H2,1-3H3,(H,23,24)/t12?,13-,16+/m1/s1
InChIKeySTFDMATUFZCQMX-QVNUIZJESA-N
MW435.46 g/mol
LogP3.93
Rot. Bonds3

About [(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate

[(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate (PubChem CID 87932849) has the molecular formula C19H24F3NO5S and a molecular weight of 435.46 g/mol. Its IUPAC name is [(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate
PubChem CID87932849
Molecular FormulaC19H24F3NO5S
Molecular Weight435.46 g/mol
Exact Mass435.13
IUPAC Name[(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H]1C2CC[C@@H]1Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1C2
InChIInChI=1S/C19H24F3NO5S/c1-18(2,3)27-17(24)23-16-12-4-5-13(16)9-14-10-15(7-6-11(14)8-12)28-29(25,26)19(20,21)22/h6-7,10,12-13,16H,4-5,8-9H2,1-3H3,(H,23,24)/t12?,13-,16+/m1/s1
InChIKeySTFDMATUFZCQMX-QVNUIZJESA-N
XLogP3.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.93
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'}

Analyze [(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate with MolForge

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Related Compounds

[8,8-diethyl-6-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate
CID 86631097
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126517039
[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 54256947
tert-butyl N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 22182075
tert-butyl N-(5-methylsulfonyl-2,3-dihydro-1H-inden-2-yl)carbamate
CID 154687251
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 122525569
2-[[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 22182086
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate
CID 162383913
ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22002835
[(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 146168056
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662

Frequently Asked Questions

What is the IUPAC name of [(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate?
The IUPAC name of [(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate (CID 87932849) is [(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N[C@H]1C2CC[C@@H]1Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1C2.
What is the InChIKey of [(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate?
The InChIKey is STFDMATUFZCQMX-QVNUIZJESA-N. The full InChI is InChI=1S/C19H24F3NO5S/c1-18(2,3)27-17(24)23-16-12-4-5-13(16)9-14-10-15(7-6-11(14)8-12)28-29(25,26)19(20,21)22/h6-7,10,12-13,16H,4-5,8-9H2,1-3H3,(H,23,24)/t12?,13-,16+/m1/s1.
What are the key properties of [(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate?
[(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate has a molecular weight of 435.46 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate is sourced from PubChem (CID 87932849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).