tert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate

C16H20BrF2NO3S — CID 67168938

IUPACtert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OCC(F)(F)c1cc(Br)sc12
InChIInChI=1S/C16H20BrF2NO3S/c1-14(2,3)23-13(21)20-6-4-15(5-7-20)12-10(8-11(17)24-12)16(18,19)9-22-15/h8H,4-7,9H2,1-3H3
InChIKeyRYBFPZPUUXTKCZ-UHFFFAOYSA-N
MW424.31 g/mol
LogP4.86
Rot. Bonds

About tert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate

tert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate (PubChem CID 67168938) has the molecular formula C16H20BrF2NO3S and a molecular weight of 424.31 g/mol. Its IUPAC name is tert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
PubChem CID67168938
Molecular FormulaC16H20BrF2NO3S
Molecular Weight424.31 g/mol
Exact Mass423.03
IUPAC Nametert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OCC(F)(F)c1cc(Br)sc12
InChIInChI=1S/C16H20BrF2NO3S/c1-14(2,3)23-13(21)20-6-4-15(5-7-20)12-10(8-11(17)24-12)16(18,19)9-22-15/h8H,4-7,9H2,1-3H3
InChIKeyRYBFPZPUUXTKCZ-UHFFFAOYSA-N
XLogP4.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate (CID 67168938) is tert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)OCC(F)(F)c1cc(Br)sc12.
What is the InChIKey of tert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The InChIKey is RYBFPZPUUXTKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF2NO3S/c1-14(2,3)23-13(21)20-6-4-15(5-7-20)12-10(8-11(17)24-12)16(18,19)9-22-15/h8H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
tert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate has a molecular weight of 424.31 g/mol, XLogP of 4.86, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 67168938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).