tert-butyl 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate

C15H27N3O3S — CID 68838394

IUPACtert-butyl 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCSCCC1NC2(CCN(C(=O)OC(C)(C)C)CC2)NC1=O
InChIInChI=1S/C15H27N3O3S/c1-14(2,3)21-13(20)18-8-6-15(7-9-18)16-11(5-10-22-4)12(19)17-15/h11,16H,5-10H2,1-4H3,(H,17,19)
InChIKeyOOJJETDWGVAJCB-UHFFFAOYSA-N
MW329.47 g/mol
LogP1.55
Rot. Bonds3

About tert-butyl 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 68838394) has the molecular formula C15H27N3O3S and a molecular weight of 329.47 g/mol. Its IUPAC name is tert-butyl 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID68838394
Molecular FormulaC15H27N3O3S
Molecular Weight329.47 g/mol
Exact Mass329.18
IUPAC Nametert-butyl 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCSCCC1NC2(CCN(C(=O)OC(C)(C)C)CC2)NC1=O
InChIInChI=1S/C15H27N3O3S/c1-14(2,3)21-13(20)18-8-6-15(7-9-18)16-11(5-10-22-4)12(19)17-15/h11,16H,5-10H2,1-4H3,(H,17,19)
InChIKeyOOJJETDWGVAJCB-UHFFFAOYSA-N
XLogP1.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 68842644
tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 130597122
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl (4R)-4-butyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 97114235
tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 130315680
tert-butyl 4-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 155892410
tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 10015278
tert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 130597040
tert-butyl 4-(methylsulfanylmethyl)piperazine-1-carboxylate
CID 68549391
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
CID 21087276
tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 86719232

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate (CID 68838394) is tert-butyl 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate is CSCCC1NC2(CCN(C(=O)OC(C)(C)C)CC2)NC1=O.
What is the InChIKey of tert-butyl 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is OOJJETDWGVAJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3S/c1-14(2,3)21-13(20)18-8-6-15(7-9-18)16-11(5-10-22-4)12(19)17-15/h11,16H,5-10H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 329.47 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 68838394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).