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

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

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Related Compounds

ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate
CID 24724890
(3,5-dimethylphenyl)-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methanone
CID 24724922
1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one
CID 143584979
ethyl 5-(3-iodophenyl)-5-oxopentanoate
CID 24727494
3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid
CID 122028667
ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324
ethyl 8-[3-(indol-1-ylmethyl)phenyl]-8-oxooctanoate
CID 24724895
ethyl 1-[(3-acetylphenyl)methyl]-4-benzylpiperidine-4-carboxylate
CID 26411542
8-[(3-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6466091
ethyl 5-[3-(dimethylamino)phenyl]-5-oxopentanoate
CID 24727630
ethyl 4-[4-(morpholin-4-ylmethyl)phenyl]-4-oxobutanoate
CID 24724267
ethyl 3-[3-(morpholin-4-ylmethyl)benzoyl]benzoate
CID 24724678

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).