tert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate

C12H20N2O3S — CID 50853285

IUPACtert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)CS2
InChIInChI=1S/C12H20N2O3S/c1-11(2,3)17-10(16)14-6-4-12(5-7-14)13-9(15)8-18-12/h4-8H2,1-3H3,(H,13,15)
InChIKeyBETOZTCFZRPFSA-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.58
Rot. Bonds

About tert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 50853285) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is tert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID50853285
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Nametert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)CS2
InChIInChI=1S/C12H20N2O3S/c1-11(2,3)17-10(16)14-6-4-12(5-7-14)13-9(15)8-18-12/h4-8H2,1-3H3,(H,13,15)
InChIKeyBETOZTCFZRPFSA-UHFFFAOYSA-N
XLogP1.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate (CID 50853285) is tert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)CS2.
What is the InChIKey of tert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is BETOZTCFZRPFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-11(2,3)17-10(16)14-6-4-12(5-7-14)13-9(15)8-18-12/h4-8H2,1-3H3,(H,13,15).
What are the key properties of tert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 272.37 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 50853285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).