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

C13H22N2O3S — CID 22139644

IUPACtert-butyl 8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCN1CCC2(CC1)SCC(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O3S/c1-12(2,3)18-11(17)15-10(16)9-19-13(15)5-7-14(4)8-6-13/h5-9H2,1-4H3
InChIKeyCVVSGOBUKFOIRN-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.92
Rot. Bonds

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

tert-butyl 8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 22139644) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is tert-butyl 8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID22139644
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Nametert-butyl 8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCN1CCC2(CC1)SCC(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O3S/c1-12(2,3)18-11(17)15-10(16)9-19-13(15)5-7-14(4)8-6-13/h5-9H2,1-4H3
InChIKeyCVVSGOBUKFOIRN-UHFFFAOYSA-N
XLogP1.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of tert-butyl 8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylate (CID 22139644) is tert-butyl 8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for tert-butyl 8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for tert-butyl 8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylate is CN1CCC2(CC1)SCC(=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is CVVSGOBUKFOIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-12(2,3)18-11(17)15-10(16)9-19-13(15)5-7-14(4)8-6-13/h5-9H2,1-4H3.
What are the key properties of tert-butyl 8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylate?
tert-butyl 8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 286.40 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 22139644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).