(4R,5R)-4-(ethoxymethyl)-9-(5-ethylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H28F3N3O4 — CID 155831241

IUPAC(4R,5R)-4-(ethoxymethyl)-9-(5-ethylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCOC[C@H]1CCC[C@]12CN(c1ncc(CC)cn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.C2HF3O2/c1-3-14-10-18-16(19-11-14)20-8-9-22-17(13-20)7-5-6-15(17)12-21-4-2;3-2(4,5)1(6)7/h10-11,15H,3-9,12-13H2,1-2H3;(H,6,7)/t15-,17+;/m1./s1
InChIKeyXNVDLOKENWLTKM-KALLACGZSA-N
MW419.44 g/mol
LogP3.08
Rot. Bonds5

About (4R,5R)-4-(ethoxymethyl)-9-(5-ethylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

(4R,5R)-4-(ethoxymethyl)-9-(5-ethylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155831241) has the molecular formula C19H28F3N3O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is (4R,5R)-4-(ethoxymethyl)-9-(5-ethylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,5R)-4-(ethoxymethyl)-9-(5-ethylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155831241
Molecular FormulaC19H28F3N3O4
Molecular Weight419.44 g/mol
Exact Mass419.20
IUPAC Name(4R,5R)-4-(ethoxymethyl)-9-(5-ethylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCOC[C@H]1CCC[C@]12CN(c1ncc(CC)cn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.C2HF3O2/c1-3-14-10-18-16(19-11-14)20-8-9-22-17(13-20)7-5-6-15(17)12-21-4-2;3-2(4,5)1(6)7/h10-11,15H,3-9,12-13H2,1-2H3;(H,6,7)/t15-,17+;/m1./s1
InChIKeyXNVDLOKENWLTKM-KALLACGZSA-N
XLogP3.08
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane
CID 97452455
(4R,5R)-9-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 98776853
(4R,5R)-4-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane
CID 98776864
(4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane
CID 98776878
(4S,5R)-9-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 98776931
(4S,5R)-4-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane
CID 98776938
(4S,5S)-9-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 124798204
(4S,5S)-4-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane
CID 124826523
(4S,5R)-4-(methoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155826709
(4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155827166
(4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155831152
(4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155831407

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(ethoxymethyl)-9-(5-ethylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,5R)-4-(ethoxymethyl)-9-(5-ethylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155831241) is (4R,5R)-4-(ethoxymethyl)-9-(5-ethylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,5R)-4-(ethoxymethyl)-9-(5-ethylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,5R)-4-(ethoxymethyl)-9-(5-ethylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCOC[C@H]1CCC[C@]12CN(c1ncc(CC)cn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,5R)-4-(ethoxymethyl)-9-(5-ethylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is XNVDLOKENWLTKM-KALLACGZSA-N. The full InChI is InChI=1S/C17H27N3O2.C2HF3O2/c1-3-14-10-18-16(19-11-14)20-8-9-22-17(13-20)7-5-6-15(17)12-21-4-2;3-2(4,5)1(6)7/h10-11,15H,3-9,12-13H2,1-2H3;(H,6,7)/t15-,17+;/m1./s1.
What are the key properties of (4R,5R)-4-(ethoxymethyl)-9-(5-ethylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(4R,5R)-4-(ethoxymethyl)-9-(5-ethylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 419.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(ethoxymethyl)-9-(5-ethylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).