tert-butyl 8-(oxan-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate

C21H26F3N3O3 — CID 166138994

IUPACtert-butyl 8-(oxan-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(c(C3CCOCC3)c3cc(C(F)(F)F)cnc32)C1
InChIInChI=1S/C21H26F3N3O3/c1-20(2,3)30-19(28)26-6-7-27-16(12-26)17(13-4-8-29-9-5-13)15-10-14(21(22,23)24)11-25-18(15)27/h10-11,13H,4-9,12H2,1-3H3
InChIKeyUPKPQHWDADQKFK-UHFFFAOYSA-N
MW425.45 g/mol
LogP4.70
Rot. Bonds1

About tert-butyl 8-(oxan-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate

tert-butyl 8-(oxan-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate (PubChem CID 166138994) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is tert-butyl 8-(oxan-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(oxan-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate
PubChem CID166138994
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Nametert-butyl 8-(oxan-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(c(C3CCOCC3)c3cc(C(F)(F)F)cnc32)C1
InChIInChI=1S/C21H26F3N3O3/c1-20(2,3)30-19(28)26-6-7-27-16(12-26)17(13-4-8-29-9-5-13)15-10-14(21(22,23)24)11-25-18(15)27/h10-11,13H,4-9,12H2,1-3H3
InChIKeyUPKPQHWDADQKFK-UHFFFAOYSA-N
XLogP4.70
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 8-(oxan-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(oxan-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate?
The IUPAC name of tert-butyl 8-(oxan-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate (CID 166138994) is tert-butyl 8-(oxan-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate.
What is the SMILES notation for tert-butyl 8-(oxan-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate?
The canonical SMILES for tert-butyl 8-(oxan-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate is CC(C)(C)OC(=O)N1CCn2c(c(C3CCOCC3)c3cc(C(F)(F)F)cnc32)C1.
What is the InChIKey of tert-butyl 8-(oxan-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate?
The InChIKey is UPKPQHWDADQKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c1-20(2,3)30-19(28)26-6-7-27-16(12-26)17(13-4-8-29-9-5-13)15-10-14(21(22,23)24)11-25-18(15)27/h10-11,13H,4-9,12H2,1-3H3.
What are the key properties of tert-butyl 8-(oxan-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate?
tert-butyl 8-(oxan-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate has a molecular weight of 425.45 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(oxan-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate is sourced from PubChem (CID 166138994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).