tert-butyl 1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undecane-4-carboxylate

C13H24N2O4S — CID 71305513

IUPACtert-butyl 1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undecane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)C2(CCNCC2)C1
InChIInChI=1S/C13H24N2O4S/c1-12(2,3)19-11(16)15-8-9-20(17,18)13(10-15)4-6-14-7-5-13/h14H,4-10H2,1-3H3
InChIKeyFEAYSJIFYGMBMC-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.77
Rot. Bonds

About tert-butyl 1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undecane-4-carboxylate

tert-butyl 1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undecane-4-carboxylate (PubChem CID 71305513) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is tert-butyl 1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undecane-4-carboxylate
PubChem CID71305513
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Nametert-butyl 1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undecane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)C2(CCNCC2)C1
InChIInChI=1S/C13H24N2O4S/c1-12(2,3)19-11(16)15-8-9-20(17,18)13(10-15)4-6-14-7-5-13/h14H,4-10H2,1-3H3
InChIKeyFEAYSJIFYGMBMC-UHFFFAOYSA-N
XLogP0.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;ethane
CID 168901437
tert-butyl 10-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 74788415
tert-butyl 11-oxo-2,7-diazaspiro[4.6]undecane-7-carboxylate
CID 83488912
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
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tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
CID 161037215
tert-butyl 10-fluoro-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 71305847
tert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate
CID 138987888
tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol
CID 170609123
tert-butyl 6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 82386799
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undecane-4-carboxylate?
The IUPAC name of tert-butyl 1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undecane-4-carboxylate (CID 71305513) is tert-butyl 1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undecane-4-carboxylate.
What is the SMILES notation for tert-butyl 1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undecane-4-carboxylate?
The canonical SMILES for tert-butyl 1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undecane-4-carboxylate is CC(C)(C)OC(=O)N1CCS(=O)(=O)C2(CCNCC2)C1.
What is the InChIKey of tert-butyl 1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undecane-4-carboxylate?
The InChIKey is FEAYSJIFYGMBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-12(2,3)19-11(16)15-8-9-20(17,18)13(10-15)4-6-14-7-5-13/h14H,4-10H2,1-3H3.
What are the key properties of tert-butyl 1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undecane-4-carboxylate?
tert-butyl 1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undecane-4-carboxylate has a molecular weight of 304.41 g/mol, XLogP of 0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undecane-4-carboxylate is sourced from PubChem (CID 71305513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).