ethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

C17H23NO5 — CID 130300290

IUPACethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(COc2ccncc2)CCC2(CC1)OCCO2
InChIInChI=1S/C17H23NO5/c1-2-20-15(19)16(13-21-14-3-9-18-10-4-14)5-7-17(8-6-16)22-11-12-23-17/h3-4,9-10H,2,5-8,11-13H2,1H3
InChIKeyPJWPPCKHLUNZSE-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.33
Rot. Bonds5

About ethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

ethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 130300290) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is ethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID130300290
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nameethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(COc2ccncc2)CCC2(CC1)OCCO2
InChIInChI=1S/C17H23NO5/c1-2-20-15(19)16(13-21-14-3-9-18-10-4-14)5-7-17(8-6-16)22-11-12-23-17/h3-4,9-10H,2,5-8,11-13H2,1H3
InChIKeyPJWPPCKHLUNZSE-UHFFFAOYSA-N
XLogP2.33
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 130300290) is ethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is CCOC(=O)C1(COc2ccncc2)CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is PJWPPCKHLUNZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-2-20-15(19)16(13-21-14-3-9-18-10-4-14)5-7-17(8-6-16)22-11-12-23-17/h3-4,9-10H,2,5-8,11-13H2,1H3.
What are the key properties of ethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 130300290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).