(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid

C18H25F3N2O5 — CID 155835238

IUPAC(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC2(CCCN(C(=O)c3ccoc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3.C2HF3O2/c1-2-17-7-9-21-13-16(11-17)5-3-6-18(12-16)15(19)14-4-8-20-10-14;3-2(4,5)1(6)7/h4,8,10H,2-3,5-7,9,11-13H2,1H3;(H,6,7)
InChIKeyVKCIFUNVYRLWGB-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.49
Rot. Bonds2

About (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid

(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155835238) has the molecular formula C18H25F3N2O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155835238
Molecular FormulaC18H25F3N2O5
Molecular Weight406.40 g/mol
Exact Mass406.17
IUPAC Name(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC2(CCCN(C(=O)c3ccoc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3.C2HF3O2/c1-2-17-7-9-21-13-16(11-17)5-3-6-18(12-16)15(19)14-4-8-20-10-14;3-2(4,5)1(6)7/h4,8,10H,2-3,5-7,9,11-13H2,1H3;(H,6,7)
InChIKeyVKCIFUNVYRLWGB-UHFFFAOYSA-N
XLogP2.49
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155835238) is (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid is CCN1CCOCC2(CCCN(C(=O)c3ccoc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is VKCIFUNVYRLWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.C2HF3O2/c1-2-17-7-9-21-13-16(11-17)5-3-6-18(12-16)15(19)14-4-8-20-10-14;3-2(4,5)1(6)7/h4,8,10H,2-3,5-7,9,11-13H2,1H3;(H,6,7).
What are the key properties of (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid?
(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 406.40 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).