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

C17H20F3N3O4 — CID 171587842

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3ncc(C(F)(F)F)cc3OC[C@@H]2C1
InChIInChI=1S/C17H20F3N3O4/c1-16(2,3)27-15(25)22-4-5-23-11(8-22)9-26-12-6-10(17(18,19)20)7-21-13(12)14(23)24/h6-7,11H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeyIMPJTTDFXIEUFF-NSHDSACASA-N
MW387.36 g/mol
LogP2.55
Rot. Bonds

About 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

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 (PubChem CID 171587842) has the molecular formula C17H20F3N3O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171587842
Molecular FormulaC17H20F3N3O4
Molecular Weight387.36 g/mol
Exact Mass387.14
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3ncc(C(F)(F)F)cc3OC[C@@H]2C1
InChIInChI=1S/C17H20F3N3O4/c1-16(2,3)27-15(25)22-4-5-23-11(8-22)9-26-12-6-10(17(18,19)20)7-21-13(12)14(23)24/h6-7,11H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeyIMPJTTDFXIEUFF-NSHDSACASA-N
XLogP2.55
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242384
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 5-prop-1-en-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242379
tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 69036485
1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]prop-2-en-1-one
CID 166082594
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
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 11-oxo-9-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 69032865
9-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid
CID 170727077
tert-butyl 4-oxo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),5-diene-12-carboxylate
CID 164899587

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN2C(=O)c3ncc(C(F)(F)F)cc3OC[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is IMPJTTDFXIEUFF-NSHDSACASA-N. The full InChI is InChI=1S/C17H20F3N3O4/c1-16(2,3)27-15(25)22-4-5-23-11(8-22)9-26-12-6-10(17(18,19)20)7-21-13(12)14(23)24/h6-7,11H,4-5,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 387.36 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171587842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).