tert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate

C14H24N2O2S — CID 167205373

IUPACtert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCNC(=S)C2)CC1
InChIInChI=1S/C14H24N2O2S/c1-13(2,3)18-12(17)16-8-5-14(6-9-16)4-7-15-11(19)10-14/h4-10H2,1-3H3,(H,15,19)
InChIKeyMIRMXRVMUASIPV-UHFFFAOYSA-N
MW284.42 g/mol
LogP2.71
Rot. Bonds

About tert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 167205373) has the molecular formula C14H24N2O2S and a molecular weight of 284.42 g/mol. Its IUPAC name is tert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID167205373
Molecular FormulaC14H24N2O2S
Molecular Weight284.42 g/mol
Exact Mass284.16
IUPAC Nametert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCNC(=S)C2)CC1
InChIInChI=1S/C14H24N2O2S/c1-13(2,3)18-12(17)16-8-5-14(6-9-16)4-7-15-11(19)10-14/h4-10H2,1-3H3,(H,15,19)
InChIKeyMIRMXRVMUASIPV-UHFFFAOYSA-N
XLogP2.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;oxalic acid
CID 53484576
tert-butyl 2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonane-7-carboxylate
CID 146310147
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645
tert-butyl 9-hydroxy-9-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893365
tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171832484
tert-butyl 7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 118994126
tert-butyl 4-oxo-1,9-diazaspiro[5.5]undecane-9-carboxylate
CID 82379511
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 167205373) is tert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCNC(=S)C2)CC1.
What is the InChIKey of tert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is MIRMXRVMUASIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-13(2,3)18-12(17)16-8-5-14(6-9-16)4-7-15-11(19)10-14/h4-10H2,1-3H3,(H,15,19).
What are the key properties of tert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 284.42 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 167205373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).