tert-butyl (2R)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate

C17H23NO3S — CID 134882277

IUPACtert-butyl (2R)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)c1ccccc1C[S@]2=O
InChIInChI=1S/C17H23NO3S/c1-16(2,3)21-15(19)18-10-8-17(9-11-18)14-7-5-4-6-13(14)12-22(17)20/h4-7H,8-12H2,1-3H3/t22-/m1/s1
InChIKeyFLUDVIOCYOTGCO-JOCHJYFZSA-N
MW321.44 g/mol
LogP3.18
Rot. Bonds

About tert-butyl (2R)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate

tert-butyl (2R)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate (PubChem CID 134882277) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is tert-butyl (2R)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate
PubChem CID134882277
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Nametert-butyl (2R)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)c1ccccc1C[S@]2=O
InChIInChI=1S/C17H23NO3S/c1-16(2,3)21-15(19)18-10-8-17(9-11-18)14-7-5-4-6-13(14)12-22(17)20/h4-7H,8-12H2,1-3H3/t22-/m1/s1
InChIKeyFLUDVIOCYOTGCO-JOCHJYFZSA-N
XLogP3.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2R)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate (CID 134882277) is tert-butyl (2R)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)c1ccccc1C[S@]2=O.
What is the InChIKey of tert-butyl (2R)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate?
The InChIKey is FLUDVIOCYOTGCO-JOCHJYFZSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-16(2,3)21-15(19)18-10-8-17(9-11-18)14-7-5-4-6-13(14)12-22(17)20/h4-7H,8-12H2,1-3H3/t22-/m1/s1.
What are the key properties of tert-butyl (2R)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate?
tert-butyl (2R)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 134882277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).