ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanoyl]piperazine-1-carboxylate

C17H27N3O6 — CID 108949985

IUPACethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)N2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C17H27N3O6/c1-2-24-16(23)20-9-7-19(8-10-20)15(22)13-14(21)18-5-3-17(4-6-18)25-11-12-26-17/h2-13H2,1H3
InChIKeySAQXHBQUBHQJHW-UHFFFAOYSA-N
MW369.42 g/mol
LogP0.04
Rot. Bonds3

About ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanoyl]piperazine-1-carboxylate

ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanoyl]piperazine-1-carboxylate (PubChem CID 108949985) has the molecular formula C17H27N3O6 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanoyl]piperazine-1-carboxylate
PubChem CID108949985
Molecular FormulaC17H27N3O6
Molecular Weight369.42 g/mol
Exact Mass369.19
IUPAC Nameethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)N2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C17H27N3O6/c1-2-24-16(23)20-9-7-19(8-10-20)15(22)13-14(21)18-5-3-17(4-6-18)25-11-12-26-17/h2-13H2,1H3
InChIKeySAQXHBQUBHQJHW-UHFFFAOYSA-N
XLogP0.04
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-(4-Acetylpiperazin-1-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 52223532
3-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-1-morpholin-4-ylpropan-1-one
CID 52263147
1-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 78894716
1-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-methoxypiperidin-1-yl)ethanone
CID 78898221
2-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 81581678
1-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-3-piperidin-1-ylpropane-1,3-dione
CID 108942359
1-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942731
1-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-3-morpholin-4-ylpropane-1,3-dione
CID 108943466
1-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944358
1-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-ethylpiperazin-1-yl)propane-1,3-dione
CID 108944534
4-[3-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944710
1-(4-Acetylpiperazin-1-yl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propane-1,3-dione
CID 108944885

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanoyl]piperazine-1-carboxylate (CID 108949985) is ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CC(=O)N2CCC3(CC2)OCCO3)CC1.
What is the InChIKey of ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanoyl]piperazine-1-carboxylate?
The InChIKey is SAQXHBQUBHQJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O6/c1-2-24-16(23)20-9-7-19(8-10-20)15(22)13-14(21)18-5-3-17(4-6-18)25-11-12-26-17/h2-13H2,1H3.
What are the key properties of ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanoyl]piperazine-1-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108949985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).