ethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate

C21H29NO5 — CID 24724949

IUPACethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1cccc(CN2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C21H29NO5/c1-2-25-20(24)8-4-7-19(23)18-6-3-5-17(15-18)16-22-11-9-21(10-12-22)26-13-14-27-21/h3,5-6,15H,2,4,7-14,16H2,1H3
InChIKeyXJRNKEIYSNRCBI-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.94
Rot. Bonds8

About ethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate

ethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate (PubChem CID 24724949) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate
PubChem CID24724949
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Nameethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1cccc(CN2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C21H29NO5/c1-2-25-20(24)8-4-7-19(23)18-6-3-5-17(15-18)16-22-11-9-21(10-12-22)26-13-14-27-21/h3,5-6,15H,2,4,7-14,16H2,1H3
InChIKeyXJRNKEIYSNRCBI-UHFFFAOYSA-N
XLogP2.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate?
The IUPAC name of ethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate (CID 24724949) is ethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate is CCOC(=O)CCCC(=O)c1cccc(CN2CCC3(CC2)OCCO3)c1.
What is the InChIKey of ethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate?
The InChIKey is XJRNKEIYSNRCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-2-25-20(24)8-4-7-19(23)18-6-3-5-17(15-18)16-22-11-9-21(10-12-22)26-13-14-27-21/h3,5-6,15H,2,4,7-14,16H2,1H3.
What are the key properties of ethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate?
ethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate has a molecular weight of 375.47 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate is sourced from PubChem (CID 24724949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).