3-(oxan-4-ylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C21H30F3N3O5 — CID 155830332

IUPAC3-(oxan-4-ylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)COC(COCC2CCOCC2)C3)nc1
InChIInChI=1S/C19H29N3O3.C2HF3O2/c1-6-20-18(21-7-1)22-8-4-19(5-9-22)12-17(25-15-19)14-24-13-16-2-10-23-11-3-16;3-2(4,5)1(6)7/h1,6-7,16-17H,2-5,8-15H2;(H,6,7)
InChIKeyJQOQJYKSXFFRQG-UHFFFAOYSA-N
MW461.48 g/mol
LogP2.93
Rot. Bonds5

About 3-(oxan-4-ylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-(oxan-4-ylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155830332) has the molecular formula C21H30F3N3O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-(oxan-4-ylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(oxan-4-ylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155830332
Molecular FormulaC21H30F3N3O5
Molecular Weight461.48 g/mol
Exact Mass461.21
IUPAC Name3-(oxan-4-ylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)COC(COCC2CCOCC2)C3)nc1
InChIInChI=1S/C19H29N3O3.C2HF3O2/c1-6-20-18(21-7-1)22-8-4-19(5-9-22)12-17(25-15-19)14-24-13-16-2-10-23-11-3-16;3-2(4,5)1(6)7/h1,6-7,16-17H,2-5,8-15H2;(H,6,7)
InChIKeyJQOQJYKSXFFRQG-UHFFFAOYSA-N
XLogP2.93
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,6R)-2,2,6-trimethyl-6-[(3R)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decan-3-yl]oxan-3-ol
CID 110142923
8-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745293
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
9-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745308
2-(Oxolan-3-ylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745493
8-(Cyclopropylmethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746090
2-(Oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746139
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
9-(Oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746893
8-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900
(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127021442
5-(Ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155825567

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(oxan-4-ylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155830332) is 3-(oxan-4-ylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(oxan-4-ylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(oxan-4-ylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)COC(COCC2CCOCC2)C3)nc1.
What is the InChIKey of 3-(oxan-4-ylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is JQOQJYKSXFFRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.C2HF3O2/c1-6-20-18(21-7-1)22-8-4-19(5-9-22)12-17(25-15-19)14-24-13-16-2-10-23-11-3-16;3-2(4,5)1(6)7/h1,6-7,16-17H,2-5,8-15H2;(H,6,7).
What are the key properties of 3-(oxan-4-ylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-(oxan-4-ylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 461.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).