tert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate

C21H32BFN4O5 — CID 142318569

IUPACtert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C21H32BFN4O5/c1-18(2,3)30-17(29)27-12-8-11-21(23,13-27)16(28)24-15-10-9-14(25-26-15)22-31-19(4,5)20(6,7)32-22/h9-10H,8,11-13H2,1-7H3,(H,24,26,28)
InChIKeyRGBPGCGQIPBLEJ-UHFFFAOYSA-N
MW450.32 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 142318569) has the molecular formula C21H32BFN4O5 and a molecular weight of 450.32 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID142318569
Molecular FormulaC21H32BFN4O5
Molecular Weight450.32 g/mol
Exact Mass450.24
IUPAC Nametert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C21H32BFN4O5/c1-18(2,3)30-17(29)27-12-8-11-21(23,13-27)16(28)24-15-10-9-14(25-26-15)22-31-19(4,5)20(6,7)32-22/h9-10H,8,11-13H2,1-7H3,(H,24,26,28)
InChIKeyRGBPGCGQIPBLEJ-UHFFFAOYSA-N
XLogP2.45
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
CID 134418918
tert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
CID 139301687
tert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
CID 134398023
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-2-yl]piperidine-1-carboxylate
CID 102306514
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 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169095105
tert-butyl (4R)-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
CID 163301591
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 53216820
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 154791970
tert-butyl 6'-fluoro-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azepane-4,2'-chromene]-1-carboxylate
CID 59174940
tert-butyl 4-(aminomethyl)-4-[(5-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 59322318

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate (CID 142318569) is tert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(F)(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)nn2)C1.
What is the InChIKey of tert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is RGBPGCGQIPBLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BFN4O5/c1-18(2,3)30-17(29)27-12-8-11-21(23,13-27)16(28)24-15-10-9-14(25-26-15)22-31-19(4,5)20(6,7)32-22/h9-10H,8,11-13H2,1-7H3,(H,24,26,28).
What are the key properties of tert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 450.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 142318569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).