2-methoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid

C20H27F3N2O6 — CID 118743093

IUPAC2-methoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CC1)COC(COCc1ccccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O4.C2HF3O2/c1-22-13-17(21)20-8-5-18(6-9-20)10-16(24-14-18)12-23-11-15-4-2-3-7-19-15;3-2(4,5)1(6)7/h2-4,7,16H,5-6,8-14H2,1H3;(H,6,7)
InChIKeyMDHHJHFMCNSRMQ-UHFFFAOYSA-N
MW448.44 g/mol
LogP2.28
Rot. Bonds6

About 2-methoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743093) has the molecular formula C20H27F3N2O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is 2-methoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118743093
Molecular FormulaC20H27F3N2O6
Molecular Weight448.44 g/mol
Exact Mass448.18
IUPAC Name2-methoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CC1)COC(COCc1ccccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O4.C2HF3O2/c1-22-13-17(21)20-8-5-18(6-9-20)10-16(24-14-18)12-23-11-15-4-2-3-7-19-15;3-2(4,5)1(6)7/h2-4,7,16H,5-6,8-14H2,1H3;(H,6,7)
InChIKeyMDHHJHFMCNSRMQ-UHFFFAOYSA-N
XLogP2.28
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118743093) is 2-methoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCC2(CC1)COC(COCc1ccccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MDHHJHFMCNSRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4.C2HF3O2/c1-22-13-17(21)20-8-5-18(6-9-20)10-16(24-14-18)12-23-11-15-4-2-3-7-19-15;3-2(4,5)1(6)7/h2-4,7,16H,5-6,8-14H2,1H3;(H,6,7).
What are the key properties of 2-methoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).