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

C17H29F3N2O6 — CID 118743034

IUPAC2-ethoxy-1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1CCC2(CC1)COCCN2CCOC.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N2O4.C2HF3O2/c1-3-20-12-14(18)16-6-4-15(5-7-16)13-21-11-9-17(15)8-10-19-2;3-2(4,5)1(6)7/h3-13H2,1-2H3;(H,6,7)
InChIKeyDUDRGUVDZWCMQT-UHFFFAOYSA-N
MW414.42 g/mol
LogP1.00
Rot. Bonds6

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

2-ethoxy-1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743034) has the molecular formula C17H29F3N2O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-ethoxy-1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethoxy-1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118743034
Molecular FormulaC17H29F3N2O6
Molecular Weight414.42 g/mol
Exact Mass414.20
IUPAC Name2-ethoxy-1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1CCC2(CC1)COCCN2CCOC.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N2O4.C2HF3O2/c1-3-20-12-14(18)16-6-4-15(5-7-16)13-21-11-9-17(15)8-10-19-2;3-2(4,5)1(6)7/h3-13H2,1-2H3;(H,6,7)
InChIKeyDUDRGUVDZWCMQT-UHFFFAOYSA-N
XLogP1.00
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethoxy-1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118743034) is 2-ethoxy-1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethoxy-1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethoxy-1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid is CCOCC(=O)N1CCC2(CC1)COCCN2CCOC.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethoxy-1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DUDRGUVDZWCMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4.C2HF3O2/c1-3-20-12-14(18)16-6-4-15(5-7-16)13-21-11-9-17(15)8-10-19-2;3-2(4,5)1(6)7/h3-13H2,1-2H3;(H,6,7).
What are the key properties of 2-ethoxy-1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
2-ethoxy-1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 414.42 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).