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

C32H45BF4N2O6 — CID 171845219

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1c(/C=C(\F)B3OC(C)(C)C(C)(C)O3)ccc(OC3CCC3)c1C(F)(F)F)CCO2
InChIInChI=1S/C32H45BF4N2O6/c1-28(2,3)43-27(40)38-15-13-31(14-16-38)20-39(17-18-41-31)26-21(19-24(34)33-44-29(4,5)30(6,7)45-33)11-12-23(25(26)32(35,36)37)42-22-9-8-10-22/h11-12,19,22H,8-10,13-18,20H2,1-7H3/b24-19-
InChIKeyFAVYTGKZBLHWDR-CLCOLTQESA-N
MW640.52 g/mol
LogP7.18
Rot. Bonds5

About 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

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 (PubChem CID 171845219) has the molecular formula C32H45BF4N2O6 and a molecular weight of 640.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171845219
Molecular FormulaC32H45BF4N2O6
Molecular Weight640.52 g/mol
Exact Mass640.33
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1c(/C=C(\F)B3OC(C)(C)C(C)(C)O3)ccc(OC3CCC3)c1C(F)(F)F)CCO2
InChIInChI=1S/C32H45BF4N2O6/c1-28(2,3)43-27(40)38-15-13-31(14-16-38)20-39(17-18-41-31)26-21(19-24(34)33-44-29(4,5)30(6,7)45-33)11-12-23(25(26)32(35,36)37)42-22-9-8-10-22/h11-12,19,22H,8-10,13-18,20H2,1-7H3/b24-19-
InChIKeyFAVYTGKZBLHWDR-CLCOLTQESA-N
XLogP7.18
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.52
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394486
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 4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 151011850
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
tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394499
tert-butyl 4-(oxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 169160969
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 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate
CID 171114097
tert-butyl 4-(pyridine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 118570228
tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate
CID 171110676

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1c(/C=C(\F)B3OC(C)(C)C(C)(C)O3)ccc(OC3CCC3)c1C(F)(F)F)CCO2.
What is the InChIKey of 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?
The InChIKey is FAVYTGKZBLHWDR-CLCOLTQESA-N. The full InChI is InChI=1S/C32H45BF4N2O6/c1-28(2,3)43-27(40)38-15-13-31(14-16-38)20-39(17-18-41-31)26-21(19-24(34)33-44-29(4,5)30(6,7)45-33)11-12-23(25(26)32(35,36)37)42-22-9-8-10-22/h11-12,19,22H,8-10,13-18,20H2,1-7H3/b24-19-.
What are the key properties of 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?
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 has a molecular weight of 640.52 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171845219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).