tert-butyl 1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate

C13H24N2O2S — CID 130490562

IUPACtert-butyl 1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NCCCS2
InChIInChI=1S/C13H24N2O2S/c1-12(2,3)17-11(16)15-8-5-13(6-9-15)14-7-4-10-18-13/h14H,4-10H2,1-3H3
InChIKeyUZTCWOUTBINFTG-UHFFFAOYSA-N
MW272.41 g/mol
LogP2.44
Rot. Bonds

About tert-butyl 1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 130490562) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is tert-butyl 1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID130490562
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Nametert-butyl 1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NCCCS2
InChIInChI=1S/C13H24N2O2S/c1-12(2,3)17-11(16)15-8-5-13(6-9-15)14-7-4-10-18-13/h14H,4-10H2,1-3H3
InChIKeyUZTCWOUTBINFTG-UHFFFAOYSA-N
XLogP2.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate
CID 25212666
tert-butyl 2-methyl-1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate
CID 130490565
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 2,6-diazaspiro[4.6]undecane-2-carboxylate
CID 82623314
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 1,9-diazaspiro[4.5]decane-9-carboxylate
CID 42614152
tert-butyl 4,4-difluoro-1,8-diazaspiro[4.5]decane-8-carboxylate;hydrochloride
CID 115053505
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891
tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate
CID 158931018
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azetidine-1-carboxylate iodide
CID 86693715

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate (CID 130490562) is tert-butyl 1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)NCCCS2.
What is the InChIKey of tert-butyl 1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is UZTCWOUTBINFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-12(2,3)17-11(16)15-8-5-13(6-9-15)14-7-4-10-18-13/h14H,4-10H2,1-3H3.
What are the key properties of tert-butyl 1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 272.41 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-thia-5,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 130490562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).