ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl]-2-oxoacetate

C17H27N3O4S — CID 67166133

IUPACethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl]-2-oxoacetate
SMILESC=CCN1C(=O)C(CCSC)NC12CCN(C(=O)C(=O)OCC)CC2
InChIInChI=1S/C17H27N3O4S/c1-4-9-20-14(21)13(6-12-25-3)18-17(20)7-10-19(11-8-17)15(22)16(23)24-5-2/h4,13,18H,1,5-12H2,2-3H3
InChIKeyWJLPXDFRJJZLCZ-UHFFFAOYSA-N
MW369.49 g/mol
LogP0.61
Rot. Bonds6

About ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl]-2-oxoacetate

ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl]-2-oxoacetate (PubChem CID 67166133) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl]-2-oxoacetate
PubChem CID67166133
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Nameethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl]-2-oxoacetate
SMILESC=CCN1C(=O)C(CCSC)NC12CCN(C(=O)C(=O)OCC)CC2
InChIInChI=1S/C17H27N3O4S/c1-4-9-20-14(21)13(6-12-25-3)18-17(20)7-10-19(11-8-17)15(22)16(23)24-5-2/h4,13,18H,1,5-12H2,2-3H3
InChIKeyWJLPXDFRJJZLCZ-UHFFFAOYSA-N
XLogP0.61
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl]-2-oxoacetate (CID 67166133) is ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl]-2-oxoacetate is C=CCN1C(=O)C(CCSC)NC12CCN(C(=O)C(=O)OCC)CC2.
What is the InChIKey of ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl]-2-oxoacetate?
The InChIKey is WJLPXDFRJJZLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-4-9-20-14(21)13(6-12-25-3)18-17(20)7-10-19(11-8-17)15(22)16(23)24-5-2/h4,13,18H,1,5-12H2,2-3H3.
What are the key properties of ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl]-2-oxoacetate?
ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl]-2-oxoacetate has a molecular weight of 369.49 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl]-2-oxoacetate is sourced from PubChem (CID 67166133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).