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

C18H23F3N4O3 — CID 166082675

IUPACtert-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
SMILESCCN1C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCN2c2ncc(C(F)(F)F)cc21
InChIInChI=1S/C18H23F3N4O3/c1-5-24-12-8-11(18(19,20)21)9-22-14(12)25-7-6-23(10-13(25)15(24)26)16(27)28-17(2,3)4/h8-9,13H,5-7,10H2,1-4H3/t13-/m1/s1
InChIKeyQLZDZQPCRUCVAL-CYBMUJFWSA-N
MW400.40 g/mol
LogP2.89
Rot. Bonds1

About 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

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 (PubChem CID 166082675) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166082675
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC Nametert-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
SMILESCCN1C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCN2c2ncc(C(F)(F)F)cc21
InChIInChI=1S/C18H23F3N4O3/c1-5-24-12-8-11(18(19,20)21)9-22-14(12)25-7-6-23(10-13(25)15(24)26)16(27)28-17(2,3)4/h8-9,13H,5-7,10H2,1-4H3/t13-/m1/s1
InChIKeyQLZDZQPCRUCVAL-CYBMUJFWSA-N
XLogP2.89
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(10S)-8-methyl-12-prop-2-enoyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 167172918
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 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 164854793
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 (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 138721102
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
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 2-ethyl-1,3-dioxo-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-8-carboxylate
CID 138020374
(11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
CID 167173525
tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 118525644
(10R)-8-[(2S)-2-methylbutyl]-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 166082691
tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 164854860

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCN2c2ncc(C(F)(F)F)cc21.
What is the InChIKey of 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?
The InChIKey is QLZDZQPCRUCVAL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23F3N4O3/c1-5-24-12-8-11(18(19,20)21)9-22-14(12)25-7-6-23(10-13(25)15(24)26)16(27)28-17(2,3)4/h8-9,13H,5-7,10H2,1-4H3/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 400.40 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166082675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).