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

C22H32BFN4O4 — CID 170593988

IUPACtert-butyl 4-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc3cc(B4OC(C)(C)C(C)(C)O4)cc(F)c3n2)CC1
InChIInChI=1S/C22H32BFN4O4/c1-20(2,3)30-19(29)27-10-8-15(9-11-27)28-25-17-13-14(12-16(24)18(17)26-28)23-31-21(4,5)22(6,7)32-23/h12-13,15H,8-11H2,1-7H3
InChIKeyNVVVSOVVTFFTST-UHFFFAOYSA-N
MW446.33 g/mol
LogP3.44
Rot. Bonds2

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

tert-butyl 4-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazol-2-yl]piperidine-1-carboxylate (PubChem CID 170593988) has the molecular formula C22H32BFN4O4 and a molecular weight of 446.33 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazol-2-yl]piperidine-1-carboxylate
PubChem CID170593988
Molecular FormulaC22H32BFN4O4
Molecular Weight446.33 g/mol
Exact Mass446.25
IUPAC Nametert-butyl 4-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc3cc(B4OC(C)(C)C(C)(C)O4)cc(F)c3n2)CC1
InChIInChI=1S/C22H32BFN4O4/c1-20(2,3)30-19(29)27-10-8-15(9-11-27)28-25-17-13-14(12-16(24)18(17)26-28)23-31-21(4,5)22(6,7)32-23/h12-13,15H,8-11H2,1-7H3
InChIKeyNVVVSOVVTFFTST-UHFFFAOYSA-N
XLogP3.44
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 163865727
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
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
tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461383
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-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 155295136
tert-butyl 4-[6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazol-2-yl]piperidine-1-carboxylate
CID 170340726
tert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate
CID 164719700
tert-butyl 4-[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate
CID 70958527
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nc3cc(B4OC(C)(C)C(C)(C)O4)cc(F)c3n2)CC1.
What is the InChIKey of tert-butyl 4-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazol-2-yl]piperidine-1-carboxylate?
The InChIKey is NVVVSOVVTFFTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BFN4O4/c1-20(2,3)30-19(29)27-10-8-15(9-11-27)28-25-17-13-14(12-16(24)18(17)26-28)23-31-21(4,5)22(6,7)32-23/h12-13,15H,8-11H2,1-7H3.
What are the key properties of tert-butyl 4-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazol-2-yl]piperidine-1-carboxylate has a molecular weight of 446.33 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170593988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).