tert-butyl 2-(1,1-dioxo-1-benzothiophen-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

C21H26N2O5S — CID 121483410

IUPACtert-butyl 2-(1,1-dioxo-1-benzothiophen-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)N(c1ccc3c(c1)C=CS3(=O)=O)C2
InChIInChI=1S/C21H26N2O5S/c1-20(2,3)28-19(25)22-9-7-21(8-10-22)13-18(24)23(14-21)16-4-5-17-15(12-16)6-11-29(17,26)27/h4-6,11-12H,7-10,13-14H2,1-3H3
InChIKeyZDFQYUKCYVDXLD-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.20
Rot. Bonds1

About tert-butyl 2-(1,1-dioxo-1-benzothiophen-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-(1,1-dioxo-1-benzothiophen-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 121483410) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is tert-butyl 2-(1,1-dioxo-1-benzothiophen-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,1-dioxo-1-benzothiophen-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID121483410
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Nametert-butyl 2-(1,1-dioxo-1-benzothiophen-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)N(c1ccc3c(c1)C=CS3(=O)=O)C2
InChIInChI=1S/C21H26N2O5S/c1-20(2,3)28-19(25)22-9-7-21(8-10-22)13-18(24)23(14-21)16-4-5-17-15(12-16)6-11-29(17,26)27/h4-6,11-12H,7-10,13-14H2,1-3H3
InChIKeyZDFQYUKCYVDXLD-UHFFFAOYSA-N
XLogP3.20
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(1,1-dioxo-1-benzothiophen-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 70648231
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645
tert-butyl 6-methyl-1,1,4-trioxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate
CID 59311916
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
tert-butyl 2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonane-7-carboxylate
CID 146310147
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 8-(6-amino-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 170040628
tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate
CID 155894204
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid
CID 123916808
7-(1-fluorocyclobutanecarbonyl)-2-(4-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131682245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,1-dioxo-1-benzothiophen-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-(1,1-dioxo-1-benzothiophen-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 121483410) is tert-butyl 2-(1,1-dioxo-1-benzothiophen-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,1-dioxo-1-benzothiophen-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-(1,1-dioxo-1-benzothiophen-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)N(c1ccc3c(c1)C=CS3(=O)=O)C2.
What is the InChIKey of tert-butyl 2-(1,1-dioxo-1-benzothiophen-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is ZDFQYUKCYVDXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-20(2,3)28-19(25)22-9-7-21(8-10-22)13-18(24)23(14-21)16-4-5-17-15(12-16)6-11-29(17,26)27/h4-6,11-12H,7-10,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-(1,1-dioxo-1-benzothiophen-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2-(1,1-dioxo-1-benzothiophen-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,1-dioxo-1-benzothiophen-5-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 121483410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).