10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C20H28F6N2O7 — CID 155832619

IUPAC10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCC2(COCCN(Cc3ccoc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O3.2C2HF3O2/c1-19-8-5-17-4-3-16(12-17)13-18(6-9-21-14-16)10-15-2-7-20-11-15;2*3-2(4,5)1(6)7/h2,7,11H,3-6,8-10,12-14H2,1H3;2*(H,6,7)
InChIKeyDUOQLZIFEFJGAW-UHFFFAOYSA-N
MW522.44 g/mol
LogP2.72
Rot. Bonds5

About 10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832619) has the molecular formula C20H28F6N2O7 and a molecular weight of 522.44 g/mol. Its IUPAC name is 10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155832619
Molecular FormulaC20H28F6N2O7
Molecular Weight522.44 g/mol
Exact Mass522.18
IUPAC Name10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCC2(COCCN(Cc3ccoc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O3.2C2HF3O2/c1-19-8-5-17-4-3-16(12-17)13-18(6-9-21-14-16)10-15-2-7-20-11-15;2*3-2(4,5)1(6)7/h2,7,11H,3-6,8-10,12-14H2,1H3;2*(H,6,7)
InChIKeyDUOQLZIFEFJGAW-UHFFFAOYSA-N
XLogP2.72
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384827
2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171695201
11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155838289
2-(2-methoxyethyl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131647411
(5S)-2-(2-methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472054
1-[(5S)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone
CID 97472026
1H-imidazol-5-yl-[11-(2-methoxyethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 155857741
8-(furan-3-ylmethyl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155846044
2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155853693
2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155859952
2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171689920
2-(furan-2-ylmethyl)-10-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696094

Frequently Asked Questions

What is the IUPAC name of 10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155832619) is 10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is COCCN1CCC2(COCCN(Cc3ccoc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DUOQLZIFEFJGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3.2C2HF3O2/c1-19-8-5-17-4-3-16(12-17)13-18(6-9-21-14-16)10-15-2-7-20-11-15;2*3-2(4,5)1(6)7/h2,7,11H,3-6,8-10,12-14H2,1H3;2*(H,6,7).
What are the key properties of 10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 522.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).