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

C19H31F6N3O7 — CID 118746360

IUPAC1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC(=O)N1CCC2(CC1)COCCN2CCN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H29N3O3.2C2HF3O2/c1-16(2)8-9-18-10-11-21-13-15(18)4-6-17(7-5-15)14(19)12-20-3;2*3-2(4,5)1(6)7/h4-13H2,1-3H3;2*(H,6,7)
InChIKeyIWEYJNNLKICBQB-UHFFFAOYSA-N
MW527.46 g/mol
LogP1.15
Rot. Bonds5

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

1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746360) has the molecular formula C19H31F6N3O7 and a molecular weight of 527.46 g/mol. Its IUPAC name is 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;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-methoxyethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746360
Molecular FormulaC19H31F6N3O7
Molecular Weight527.46 g/mol
Exact Mass527.21
IUPAC Name1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC(=O)N1CCC2(CC1)COCCN2CCN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H29N3O3.2C2HF3O2/c1-16(2)8-9-18-10-11-21-13-15(18)4-6-17(7-5-15)14(19)12-20-3;2*3-2(4,5)1(6)7/h4-13H2,1-3H3;2*(H,6,7)
InChIKeyIWEYJNNLKICBQB-UHFFFAOYSA-N
XLogP1.15
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.46
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-methoxyethanone;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-methoxyethanone;bis(2,2,2-trifluoroacetic acid) (CID 118746360) is 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;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-methoxyethanone;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-methoxyethanone;bis(2,2,2-trifluoroacetic acid) is COCC(=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-methoxyethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IWEYJNNLKICBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3.2C2HF3O2/c1-16(2)8-9-18-10-11-21-13-15(18)4-6-17(7-5-15)14(19)12-20-3;2*3-2(4,5)1(6)7/h4-13H2,1-3H3;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-methoxyethanone;bis(2,2,2-trifluoroacetic acid)?
1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 527.46 g/mol, XLogP of 1.15, 5 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-methoxyethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).