ethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate

C17H28N2O4S — CID 3636839

IUPACethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC2(CC1)SCCN2C(=O)C(C)C
InChIInChI=1S/C17H28N2O4S/c1-4-23-15(21)6-5-14(20)18-9-7-17(8-10-18)19(11-12-24-17)16(22)13(2)3/h13H,4-12H2,1-3H3
InChIKeyCJPXVEATFSKSKR-UHFFFAOYSA-N
MW356.49 g/mol
LogP1.88
Rot. Bonds5

About ethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate

ethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate (PubChem CID 3636839) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is ethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
PubChem CID3636839
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Nameethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC2(CC1)SCCN2C(=O)C(C)C
InChIInChI=1S/C17H28N2O4S/c1-4-23-15(21)6-5-14(20)18-9-7-17(8-10-18)19(11-12-24-17)16(22)13(2)3/h13H,4-12H2,1-3H3
InChIKeyCJPXVEATFSKSKR-UHFFFAOYSA-N
XLogP1.88
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate with MolForge

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Related Compounds

2-(4,8-Dimethyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid
CID 18738832
Tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate
CID 22467140
2-(2-Ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 88183265
Ethyl 2-[4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetate
CID 88185997
Ethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 3351885
Ethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 3894778
Ethyl 4-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 4412434
Ethyl 4-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 8066371
Ethyl 1-[3-(cyclopropanecarbonyl)-2-propyl-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 42748472
Methyl 1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylate
CID 43408418
Ethyl 1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylate
CID 43408446
Ethyl 4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)-4-oxobutanoate
CID 122245203

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate (CID 3636839) is ethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC2(CC1)SCCN2C(=O)C(C)C.
What is the InChIKey of ethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
The InChIKey is CJPXVEATFSKSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-4-23-15(21)6-5-14(20)18-9-7-17(8-10-18)19(11-12-24-17)16(22)13(2)3/h13H,4-12H2,1-3H3.
What are the key properties of ethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
ethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate has a molecular weight of 356.49 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate is sourced from PubChem (CID 3636839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).