[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid

C20H27F3N2O5 — CID 118742311

IUPAC[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CC1)CN(C(=O)c1ccccc1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O3.C2HF3O2/c1-22-13-11-19-9-7-18(8-10-19)15-20(12-14-23-18)17(21)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6H,7-15H2,1H3;(H,6,7)
InChIKeyLEJINUOACCIXME-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.27
Rot. Bonds4

About [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid

[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118742311) has the molecular formula C20H27F3N2O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118742311
Molecular FormulaC20H27F3N2O5
Molecular Weight432.44 g/mol
Exact Mass432.19
IUPAC Name[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CC1)CN(C(=O)c1ccccc1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O3.C2HF3O2/c1-22-13-11-19-9-7-18(8-10-19)15-20(12-14-23-18)17(21)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6H,7-15H2,1H3;(H,6,7)
InChIKeyLEJINUOACCIXME-UHFFFAOYSA-N
XLogP2.27
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (CID 118742311) is [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid is COCCN1CCC2(CC1)CN(C(=O)c1ccccc1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LEJINUOACCIXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.C2HF3O2/c1-22-13-11-19-9-7-18(8-10-19)15-20(12-14-23-18)17(21)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6H,7-15H2,1H3;(H,6,7).
What are the key properties of [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 432.44 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).