1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid)

C20H33F6N3O7 — CID 118745816

IUPAC1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC(=O)N1CCCC2(COCCN(CCN(C)C)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H31N3O3.2C2HF3O2/c1-17(2)7-8-18-9-10-22-14-16(12-18)5-4-6-19(13-16)15(20)11-21-3;2*3-2(4,5)1(6)7/h4-14H2,1-3H3;2*(H,6,7)
InChIKeyRSOINMPZXZINIG-UHFFFAOYSA-N
MW541.49 g/mol
LogP1.40
Rot. Bonds5

About 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid)

1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745816) has the molecular formula C20H33F6N3O7 and a molecular weight of 541.49 g/mol. Its IUPAC name is 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745816
Molecular FormulaC20H33F6N3O7
Molecular Weight541.49 g/mol
Exact Mass541.22
IUPAC Name1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC(=O)N1CCCC2(COCCN(CCN(C)C)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H31N3O3.2C2HF3O2/c1-17(2)7-8-18-9-10-22-14-16(12-18)5-4-6-19(13-16)15(20)11-21-3;2*3-2(4,5)1(6)7/h4-14H2,1-3H3;2*(H,6,7)
InChIKeyRSOINMPZXZINIG-UHFFFAOYSA-N
XLogP1.40
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.49
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid) (CID 118745816) is 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid) is COCC(=O)N1CCCC2(COCCN(CCN(C)C)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RSOINMPZXZINIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3.2C2HF3O2/c1-17(2)7-8-18-9-10-22-14-16(12-18)5-4-6-19(13-16)15(20)11-21-3;2*3-2(4,5)1(6)7/h4-14H2,1-3H3;2*(H,6,7).
What are the key properties of 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid)?
1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 541.49 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).