propan-2-yl 12,14,14-trimethyl-5-(trifluoromethylsulfonyloxy)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

C19H22F3N3O5S — CID 130346019

IUPACpropan-2-yl 12,14,14-trimethyl-5-(trifluoromethylsulfonyloxy)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
SMILESCC(C)OC(=O)C1=CN(C)CC(C)(C)c2c1[nH]c1nc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C19H22F3N3O5S/c1-10(2)29-17(26)12-8-25(5)9-18(3,4)14-11-6-7-13(23-16(11)24-15(12)14)30-31(27,28)19(20,21)22/h6-8,10H,9H2,1-5H3,(H,23,24)
InChIKeyVWSUWKQJNJXZCC-UHFFFAOYSA-N
MW461.46 g/mol
LogP3.31
Rot. Bonds4

About propan-2-yl 12,14,14-trimethyl-5-(trifluoromethylsulfonyloxy)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

propan-2-yl 12,14,14-trimethyl-5-(trifluoromethylsulfonyloxy)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (PubChem CID 130346019) has the molecular formula C19H22F3N3O5S and a molecular weight of 461.46 g/mol. Its IUPAC name is propan-2-yl 12,14,14-trimethyl-5-(trifluoromethylsulfonyloxy)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 12,14,14-trimethyl-5-(trifluoromethylsulfonyloxy)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
PubChem CID130346019
Molecular FormulaC19H22F3N3O5S
Molecular Weight461.46 g/mol
Exact Mass461.12
IUPAC Namepropan-2-yl 12,14,14-trimethyl-5-(trifluoromethylsulfonyloxy)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
SMILESCC(C)OC(=O)C1=CN(C)CC(C)(C)c2c1[nH]c1nc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C19H22F3N3O5S/c1-10(2)29-17(26)12-8-25(5)9-18(3,4)14-11-6-7-13(23-16(11)24-15(12)14)30-31(27,28)19(20,21)22/h6-8,10H,9H2,1-5H3,(H,23,24)
InChIKeyVWSUWKQJNJXZCC-UHFFFAOYSA-N
XLogP3.31
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 propan-2-yl 12,14,14-trimethyl-5-(trifluoromethylsulfonyloxy)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
The IUPAC name of propan-2-yl 12,14,14-trimethyl-5-(trifluoromethylsulfonyloxy)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (CID 130346019) is propan-2-yl 12,14,14-trimethyl-5-(trifluoromethylsulfonyloxy)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.
What is the SMILES notation for propan-2-yl 12,14,14-trimethyl-5-(trifluoromethylsulfonyloxy)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
The canonical SMILES for propan-2-yl 12,14,14-trimethyl-5-(trifluoromethylsulfonyloxy)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is CC(C)OC(=O)C1=CN(C)CC(C)(C)c2c1[nH]c1nc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of propan-2-yl 12,14,14-trimethyl-5-(trifluoromethylsulfonyloxy)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
The InChIKey is VWSUWKQJNJXZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O5S/c1-10(2)29-17(26)12-8-25(5)9-18(3,4)14-11-6-7-13(23-16(11)24-15(12)14)30-31(27,28)19(20,21)22/h6-8,10H,9H2,1-5H3,(H,23,24).
What are the key properties of propan-2-yl 12,14,14-trimethyl-5-(trifluoromethylsulfonyloxy)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
propan-2-yl 12,14,14-trimethyl-5-(trifluoromethylsulfonyloxy)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate has a molecular weight of 461.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 12,14,14-trimethyl-5-(trifluoromethylsulfonyloxy)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is sourced from PubChem (CID 130346019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).