tert-butyl 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-oxo-1H-indol-5-yl]piperidine-1-carboxylate

C25H34BFN2O5 — CID 171112683

IUPACtert-butyl 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-oxo-1H-indol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)C(=C(F)B2OC(C)(C)C(C)(C)O2)C(=O)N3)CC1
InChIInChI=1S/C25H34BFN2O5/c1-23(2,3)32-22(31)29-12-10-15(11-13-29)16-8-9-18-17(14-16)19(21(30)28-18)20(27)26-33-24(4,5)25(6,7)34-26/h8-9,14-15H,10-13H2,1-7H3,(H,28,30)
InChIKeyAVZFBSNNMDVXAJ-UHFFFAOYSA-N
MW472.37 g/mol
LogP5.07
Rot. Bonds2

About tert-butyl 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-oxo-1H-indol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-oxo-1H-indol-5-yl]piperidine-1-carboxylate (PubChem CID 171112683) has the molecular formula C25H34BFN2O5 and a molecular weight of 472.37 g/mol. Its IUPAC name is tert-butyl 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-oxo-1H-indol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-oxo-1H-indol-5-yl]piperidine-1-carboxylate
PubChem CID171112683
Molecular FormulaC25H34BFN2O5
Molecular Weight472.37 g/mol
Exact Mass472.25
IUPAC Nametert-butyl 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-oxo-1H-indol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)C(=C(F)B2OC(C)(C)C(C)(C)O2)C(=O)N3)CC1
InChIInChI=1S/C25H34BFN2O5/c1-23(2,3)32-22(31)29-12-10-15(11-13-29)16-8-9-18-17(14-16)19(21(30)28-18)20(27)26-33-24(4,5)25(6,7)34-26/h8-9,14-15H,10-13H2,1-7H3,(H,28,30)
InChIKeyAVZFBSNNMDVXAJ-UHFFFAOYSA-N
XLogP5.07
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.37
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 172644335
tert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate
CID 147015714
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172645418
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carboxylate
CID 134413948
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate
CID 174101454
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
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tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate
CID 156507897
tert-butyl 4-(1-methylindol-6-yl)piperidine-1-carboxylate
CID 177057091
tert-butyl 3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644989
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-oxo-1H-indol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-oxo-1H-indol-5-yl]piperidine-1-carboxylate (CID 171112683) is tert-butyl 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-oxo-1H-indol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-oxo-1H-indol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-oxo-1H-indol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)C(=C(F)B2OC(C)(C)C(C)(C)O2)C(=O)N3)CC1.
What is the InChIKey of tert-butyl 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-oxo-1H-indol-5-yl]piperidine-1-carboxylate?
The InChIKey is AVZFBSNNMDVXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BFN2O5/c1-23(2,3)32-22(31)29-12-10-15(11-13-29)16-8-9-18-17(14-16)19(21(30)28-18)20(27)26-33-24(4,5)25(6,7)34-26/h8-9,14-15H,10-13H2,1-7H3,(H,28,30).
What are the key properties of tert-butyl 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-oxo-1H-indol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-oxo-1H-indol-5-yl]piperidine-1-carboxylate has a molecular weight of 472.37 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-oxo-1H-indol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171112683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).