tert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

C34H43BF5N3O5 — CID 171630026

IUPACtert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN(c3c(/C=C(\F)B4OC(C)(C)C(C)(C)O4)ccc(Oc4ncccc4F)c3C(F)(F)F)C2)CC1
InChIInChI=1S/C34H43BF5N3O5/c1-30(2,3)46-29(44)42-18-14-33(15-19-42)13-9-17-43(21-33)27-22(20-25(37)35-47-31(4,5)32(6,7)48-35)11-12-24(26(27)34(38,39)40)45-28-23(36)10-8-16-41-28/h8,10-12,16,20H,9,13-15,17-19,21H2,1-7H3/b25-20-
InChIKeyQVRFEKWHZIPHME-QQTULTPQSA-N
MW679.54 g/mol
LogP8.59
Rot. Bonds5

About tert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 171630026) has the molecular formula C34H43BF5N3O5 and a molecular weight of 679.54 g/mol. Its IUPAC name is tert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID171630026
Molecular FormulaC34H43BF5N3O5
Molecular Weight679.54 g/mol
Exact Mass679.32
IUPAC Nametert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN(c3c(/C=C(\F)B4OC(C)(C)C(C)(C)O4)ccc(Oc4ncccc4F)c3C(F)(F)F)C2)CC1
InChIInChI=1S/C34H43BF5N3O5/c1-30(2,3)46-29(44)42-18-14-33(15-19-42)13-9-17-43(21-33)27-22(20-25(37)35-47-31(4,5)32(6,7)48-35)11-12-24(26(27)34(38,39)40)45-28-23(36)10-8-16-41-28/h8,10-12,16,20H,9,13-15,17-19,21H2,1-7H3/b25-20-
InChIKeyQVRFEKWHZIPHME-QQTULTPQSA-N
XLogP8.59
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.54
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-cyclobutyloxy-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 171845219
tert-butyl 2-[3-(2,4-difluorophenoxy)-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 171629924
tert-butyl 2-[6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-hydroxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 171629917
tert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 171845195
tert-butyl 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]furan-2-yl]piperazine-1-carboxylate
CID 171111347
tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 171110226
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
CID 59800083
tert-butyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate
CID 171114097
2-[6-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-9-ethyl-2,9-diazaspiro[5.5]undecane
CID 171630041
CID 160639767
CID 160639767
tert-butyl 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate
CID 171070870

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate (CID 171630026) is tert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCN(c3c(/C=C(\F)B4OC(C)(C)C(C)(C)O4)ccc(Oc4ncccc4F)c3C(F)(F)F)C2)CC1.
What is the InChIKey of tert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is QVRFEKWHZIPHME-QQTULTPQSA-N. The full InChI is InChI=1S/C34H43BF5N3O5/c1-30(2,3)46-29(44)42-18-14-33(15-19-42)13-9-17-43(21-33)27-22(20-25(37)35-47-31(4,5)32(6,7)48-35)11-12-24(26(27)34(38,39)40)45-28-23(36)10-8-16-41-28/h8,10-12,16,20H,9,13-15,17-19,21H2,1-7H3/b25-20-.
What are the key properties of tert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 679.54 g/mol, XLogP of 8.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 171630026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).