tert-butyl 4-[8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate

C23H33BFN3O4 — CID 174145802

IUPACtert-butyl 4-[8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cn3cc(B4OC(C)(C)C(C)(C)O4)cc(F)c3n2)CC1
InChIInChI=1S/C23H33BFN3O4/c1-21(2,3)30-20(29)27-10-8-15(9-11-27)18-14-28-13-16(12-17(25)19(28)26-18)24-31-22(4,5)23(6,7)32-24/h12-15H,8-11H2,1-7H3
InChIKeyVKEUREVAFSVTIW-UHFFFAOYSA-N
MW445.34 g/mol
LogP3.89
Rot. Bonds2

About tert-butyl 4-[8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 174145802) has the molecular formula C23H33BFN3O4 and a molecular weight of 445.34 g/mol. Its IUPAC name is tert-butyl 4-[8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID174145802
Molecular FormulaC23H33BFN3O4
Molecular Weight445.34 g/mol
Exact Mass445.25
IUPAC Nametert-butyl 4-[8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cn3cc(B4OC(C)(C)C(C)(C)O4)cc(F)c3n2)CC1
InChIInChI=1S/C23H33BFN3O4/c1-21(2,3)30-20(29)27-10-8-15(9-11-27)18-14-28-13-16(12-17(25)19(28)26-18)24-31-22(4,5)23(6,7)32-24/h12-15H,8-11H2,1-7H3
InChIKeyVKEUREVAFSVTIW-UHFFFAOYSA-N
XLogP3.89
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazol-2-yl]piperidine-1-carboxylate
CID 170593988
tert-butyl 4-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 155295136
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 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644955
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-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine-1-carboxylate
CID 126963332
tert-butyl 6-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 66837541
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-diazinane-1-carboxylate
CID 176583084
tert-butyl 4-imidazo[1,2-a]pyridin-2-ylpiperidine-1-carboxylate
CID 168797696
tert-butyl 4-(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate
CID 129139631
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-fluoro-4-[8-fluoro-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-2-yl]piperidine-1-carboxylate
CID 153382060

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate (CID 174145802) is tert-butyl 4-[8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cn3cc(B4OC(C)(C)C(C)(C)O4)cc(F)c3n2)CC1.
What is the InChIKey of tert-butyl 4-[8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is VKEUREVAFSVTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BFN3O4/c1-21(2,3)30-20(29)27-10-8-15(9-11-27)18-14-28-13-16(12-17(25)19(28)26-18)24-31-22(4,5)23(6,7)32-24/h12-15H,8-11H2,1-7H3.
What are the key properties of tert-butyl 4-[8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 445.34 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 174145802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).