3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C15H19F6N3O5 — CID 155826483

IUPAC3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cn(C2COC3(CCCNC3)C2)cn1
InChIInChI=1S/C11H17N3O.2C2HF3O2/c1-2-11(8-12-3-1)6-10(7-15-11)14-5-4-13-9-14;2*3-2(4,5)1(6)7/h4-5,9-10,12H,1-3,6-8H2;2*(H,6,7)
InChIKeyGQAPWFQHGUUKQF-UHFFFAOYSA-N
MW435.32 g/mol
LogP2.23
Rot. Bonds1

About 3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826483) has the molecular formula C15H19F6N3O5 and a molecular weight of 435.32 g/mol. Its IUPAC name is 3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826483
Molecular FormulaC15H19F6N3O5
Molecular Weight435.32 g/mol
Exact Mass435.12
IUPAC Name3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cn(C2COC3(CCCNC3)C2)cn1
InChIInChI=1S/C11H17N3O.2C2HF3O2/c1-2-11(8-12-3-1)6-10(7-15-11)14-5-4-13-9-14;2*3-2(4,5)1(6)7/h4-5,9-10,12H,1-3,6-8H2;2*(H,6,7)
InChIKeyGQAPWFQHGUUKQF-UHFFFAOYSA-N
XLogP2.23
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-Imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155824643
2-[3-[(1-Methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]acetonitrile;2,2,2-trifluoroacetic acid
CID 155835695
7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155854598
8-[(1-Methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155862780
3-(Imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 171687948
(3R,5R)-3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane
CID 97489741
(3S,5R)-3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane
CID 97489743
(3R,5S)-3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane
CID 97489746
(3S,5S)-3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane
CID 97489748
3-(1H-Imidazol-1-yl)-1-oxa-7-azaspiro[4.5]decane
CID 121229425
2-Methyl-1-[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]propan-2-ol
CID 134074012
Acetic acid;3-(2-cyclopropylimidazol-1-yl)-1-oxa-8-azaspiro[4.5]decane
CID 155972941

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155826483) is 3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cn(C2COC3(CCCNC3)C2)cn1.
What is the InChIKey of 3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GQAPWFQHGUUKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O.2C2HF3O2/c1-2-11(8-12-3-1)6-10(7-15-11)14-5-4-13-9-14;2*3-2(4,5)1(6)7/h4-5,9-10,12H,1-3,6-8H2;2*(H,6,7).
What are the key properties of 3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 435.32 g/mol, XLogP of 2.23, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).