1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone;bis(2,2,2-trifluoroacetic acid)

C20H33F6N3O7 — CID 118746007

IUPAC1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC(=O)N1CCC2(CC1)COCCN2CCN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H31N3O3.2C2HF3O2/c1-4-21-13-15(20)18-7-5-16(6-8-18)14-22-12-11-19(16)10-9-17(2)3;2*3-2(4,5)1(6)7/h4-14H2,1-3H3;2*(H,6,7)
InChIKeyZJNIGTIJVRLUJJ-UHFFFAOYSA-N
MW541.49 g/mol
LogP1.54
Rot. Bonds6

About 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone;bis(2,2,2-trifluoroacetic acid)

1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746007) has the molecular formula C20H33F6N3O7 and a molecular weight of 541.49 g/mol. Its IUPAC name is 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746007
Molecular FormulaC20H33F6N3O7
Molecular Weight541.49 g/mol
Exact Mass541.22
IUPAC Name1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC(=O)N1CCC2(CC1)COCCN2CCN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H31N3O3.2C2HF3O2/c1-4-21-13-15(20)18-7-5-16(6-8-18)14-22-12-11-19(16)10-9-17(2)3;2*3-2(4,5)1(6)7/h4-14H2,1-3H3;2*(H,6,7)
InChIKeyZJNIGTIJVRLUJJ-UHFFFAOYSA-N
XLogP1.54
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.49
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone;bis(2,2,2-trifluoroacetic acid) (CID 118746007) is 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone;bis(2,2,2-trifluoroacetic acid) is CCOCC(=O)N1CCC2(CC1)COCCN2CCN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZJNIGTIJVRLUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3.2C2HF3O2/c1-4-21-13-15(20)18-7-5-16(6-8-18)14-22-12-11-19(16)10-9-17(2)3;2*3-2(4,5)1(6)7/h4-14H2,1-3H3;2*(H,6,7).
What are the key properties of 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone;bis(2,2,2-trifluoroacetic acid)?
1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 541.49 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).