2-ethoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone

C18H26N2O4 — CID 97419542

IUPAC2-ethoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
SMILESCCOCC(=O)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1
InChIInChI=1S/C18H26N2O4/c1-2-22-13-17(21)20-9-3-6-18(14-20)10-16(12-24-18)23-11-15-4-7-19-8-5-15/h4-5,7-8,16H,2-3,6,9-14H2,1H3/t16-,18+/m1/s1
InChIKeyWHJLSBDKTUGXBS-AEFFLSMTSA-N
MW334.42 g/mol
LogP1.78
Rot. Bonds6

About 2-ethoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone

2-ethoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone (PubChem CID 97419542) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-ethoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
PubChem CID97419542
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-ethoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
SMILESCCOCC(=O)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1
InChIInChI=1S/C18H26N2O4/c1-2-22-13-17(21)20-9-3-6-18(14-20)10-16(12-24-18)23-11-15-4-7-19-8-5-15/h4-5,7-8,16H,2-3,6,9-14H2,1H3/t16-,18+/m1/s1
InChIKeyWHJLSBDKTUGXBS-AEFFLSMTSA-N
XLogP1.78
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone (CID 97419542) is 2-ethoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone is CCOCC(=O)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1.
What is the InChIKey of 2-ethoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone?
The InChIKey is WHJLSBDKTUGXBS-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-2-22-13-17(21)20-9-3-6-18(14-20)10-16(12-24-18)23-11-15-4-7-19-8-5-15/h4-5,7-8,16H,2-3,6,9-14H2,1H3/t16-,18+/m1/s1.
What are the key properties of 2-ethoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone?
2-ethoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone has a molecular weight of 334.42 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone is sourced from PubChem (CID 97419542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).