tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate

C17H21F3N4O3 — CID 164854793

IUPACtert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NC(=O)CC2C1
InChIInChI=1S/C17H21F3N4O3/c1-16(2,3)27-15(26)23-4-5-24-11(9-23)7-13(25)22-12-6-10(17(18,19)20)8-21-14(12)24/h6,8,11H,4-5,7,9H2,1-3H3,(H,22,25)
InChIKeyXQBZBTJKLNPWHE-UHFFFAOYSA-N
MW386.37 g/mol
LogP2.87
Rot. Bonds

About tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate

tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate (PubChem CID 164854793) has the molecular formula C17H21F3N4O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
PubChem CID164854793
Molecular FormulaC17H21F3N4O3
Molecular Weight386.37 g/mol
Exact Mass386.16
IUPAC Nametert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NC(=O)CC2C1
InChIInChI=1S/C17H21F3N4O3/c1-16(2,3)27-15(26)23-4-5-24-11(9-23)7-13(25)22-12-6-10(17(18,19)20)8-21-14(12)24/h6,8,11H,4-5,7,9H2,1-3H3,(H,22,25)
InChIKeyXQBZBTJKLNPWHE-UHFFFAOYSA-N
XLogP2.87
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate with MolForge

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Related Compounds

tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 178002077
tert-butyl (11S)-9-methyl-8-oxo-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 171587851
tert-butyl 8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 175961776
tert-butyl (11S)-2-oxo-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 171587842
tert-butyl (10R)-8-ethyl-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082675
tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
CID 67247695
tert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
CID 67248380
bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
CID 90781891
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
tert-butyl (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 70015338
benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082658
3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate
CID 67249527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate?
The IUPAC name of tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate (CID 164854793) is tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate.
What is the SMILES notation for tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate?
The canonical SMILES for tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate is CC(C)(C)OC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NC(=O)CC2C1.
What is the InChIKey of tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate?
The InChIKey is XQBZBTJKLNPWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3/c1-16(2,3)27-15(26)23-4-5-24-11(9-23)7-13(25)22-12-6-10(17(18,19)20)8-21-14(12)24/h6,8,11H,4-5,7,9H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate?
tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate has a molecular weight of 386.37 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate is sourced from PubChem (CID 164854793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).