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

C21H32BFN2O5 — CID 171111347

IUPACtert-butyl 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]furan-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=C(F)B3OC(C)(C)C(C)(C)O3)o2)CC1
InChIInChI=1S/C21H32BFN2O5/c1-19(2,3)28-18(26)25-12-10-24(11-13-25)17-9-8-15(27-17)14-16(23)22-29-20(4,5)21(6,7)30-22/h8-9,14H,10-13H2,1-7H3
InChIKeyZILARMXRFDBYSP-UHFFFAOYSA-N
MW422.31 g/mol
LogP4.28
Rot. Bonds3

About 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

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 (PubChem CID 171111347) has the molecular formula C21H32BFN2O5 and a molecular weight of 422.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]furan-2-yl]piperazine-1-carboxylate
PubChem CID171111347
Molecular FormulaC21H32BFN2O5
Molecular Weight422.31 g/mol
Exact Mass422.24
IUPAC Nametert-butyl 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]furan-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=C(F)B3OC(C)(C)C(C)(C)O3)o2)CC1
InChIInChI=1S/C21H32BFN2O5/c1-19(2,3)28-18(26)25-12-10-24(11-13-25)17-9-8-15(27-17)14-16(23)22-29-20(4,5)21(6,7)30-22/h8-9,14H,10-13H2,1-7H3
InChIKeyZILARMXRFDBYSP-UHFFFAOYSA-N
XLogP4.28
TPSA64.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 54.28
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 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 171110226
tert-butyl 4-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]piperazine-1-carboxylate
CID 170804080
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazine-1-carboxylate
CID 170992054
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
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate
CID 140760038
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 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461747
tert-butyl 4-[2-acetamido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 140760057
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-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 125180362
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(c2ccc(C=C(F)B3OC(C)(C)C(C)(C)O3)o2)CC1.
What is the InChIKey of 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?
The InChIKey is ZILARMXRFDBYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BFN2O5/c1-19(2,3)28-18(26)25-12-10-24(11-13-25)17-9-8-15(27-17)14-16(23)22-29-20(4,5)21(6,7)30-22/h8-9,14H,10-13H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 422.31 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171111347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).