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

C22H33BFNO4S — CID 171109902

IUPACtert-butyl 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2csc(C=C(F)B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C22H33BFNO4S/c1-20(2,3)27-19(26)25-10-8-15(9-11-25)16-12-17(30-14-16)13-18(24)23-28-21(4,5)22(6,7)29-23/h12-15H,8-11H2,1-7H3
InChIKeyQBPSQVBHJNVBQF-UHFFFAOYSA-N
MW437.39 g/mol
LogP5.80
Rot. Bonds3

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

tert-butyl 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]piperidine-1-carboxylate (PubChem CID 171109902) has the molecular formula C22H33BFNO4S and a molecular weight of 437.39 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]thiophen-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]piperidine-1-carboxylate
PubChem CID171109902
Molecular FormulaC22H33BFNO4S
Molecular Weight437.39 g/mol
Exact Mass437.22
IUPAC Nametert-butyl 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2csc(C=C(F)B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C22H33BFNO4S/c1-20(2,3)27-19(26)25-10-8-15(9-11-25)16-12-17(30-14-16)13-18(24)23-28-21(4,5)22(6,7)29-23/h12-15H,8-11H2,1-7H3
InChIKeyQBPSQVBHJNVBQF-UHFFFAOYSA-N
XLogP5.80
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.39
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxylate
CID 75487172
Tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate
CID 166519232
Tert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate
CID 174674202
Trifluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidin-3-yl]boranuide
CID 168029853
Tert-butyl 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine-1-carboxylate
CID 171112285
Tert-butyl 4-(thiophen-2-yl)piperidine-1-carboxylate
CID 58179661
Tert-butyl 4-(3-methylthiophen-2-yl)piperidine-1-carboxylate
CID 58293786
Tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate
CID 58293794
Tert-butyl 3-thiophen-2-ylpiperidine-1-carboxylate
CID 66623642
Tert-butyl 4-(4-methylthiophen-2-yl)piperidine-1-carboxylate
CID 67027249
Tert-butyl 4-(2-thiophen-2-ylethyl)piperidine-1-carboxylate
CID 67754735
tert-butyl 4-(3-methylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68874098

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]thiophen-3-yl]piperidine-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]thiophen-3-yl]piperidine-1-carboxylate (CID 171109902) is tert-butyl 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]piperidine-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]thiophen-3-yl]piperidine-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]thiophen-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2csc(C=C(F)B3OC(C)(C)C(C)(C)O3)c2)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]thiophen-3-yl]piperidine-1-carboxylate?
The InChIKey is QBPSQVBHJNVBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BFNO4S/c1-20(2,3)27-19(26)25-10-8-15(9-11-25)16-12-17(30-14-16)13-18(24)23-28-21(4,5)22(6,7)29-23/h12-15H,8-11H2,1-7H3.
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]thiophen-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]piperidine-1-carboxylate has a molecular weight of 437.39 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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]thiophen-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171109902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).