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

C18H26F3N3O4 — CID 155831407

IUPAC(4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCOC[C@@H]1CCC[C@]12CN(c1ncc(C)cn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2.C2HF3O2/c1-3-20-11-14-5-4-6-16(14)12-19(7-8-21-16)15-17-9-13(2)10-18-15;3-2(4,5)1(6)7/h9-10,14H,3-8,11-12H2,1-2H3;(H,6,7)/t14-,16-;/m0./s1
InChIKeyLRSHWWVTMUPXFZ-DMLYUBSXSA-N
MW405.42 g/mol
LogP2.83
Rot. Bonds4

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

(4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155831407) has the molecular formula C18H26F3N3O4 and a molecular weight of 405.42 g/mol. Its IUPAC name is (4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155831407
Molecular FormulaC18H26F3N3O4
Molecular Weight405.42 g/mol
Exact Mass405.19
IUPAC Name(4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCOC[C@@H]1CCC[C@]12CN(c1ncc(C)cn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2.C2HF3O2/c1-3-20-11-14-5-4-6-16(14)12-19(7-8-21-16)15-17-9-13(2)10-18-15;3-2(4,5)1(6)7/h9-10,14H,3-8,11-12H2,1-2H3;(H,6,7)/t14-,16-;/m0./s1
InChIKeyLRSHWWVTMUPXFZ-DMLYUBSXSA-N
XLogP2.83
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 98776855
(4S,5S)-9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97451848
[(4S,5R)-4-(ethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 98776941
(4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155841768
pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155861245
11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155860436
(4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
CID 97375124
[(4S,5R)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 155834486
furan-3-yl-[(4R,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155834353
furan-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824799
2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155843728
(4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155842003

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155831407) is (4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCOC[C@@H]1CCC[C@]12CN(c1ncc(C)cn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is LRSHWWVTMUPXFZ-DMLYUBSXSA-N. The full InChI is InChI=1S/C16H25N3O2.C2HF3O2/c1-3-20-11-14-5-4-6-16(14)12-19(7-8-21-16)15-17-9-13(2)10-18-15;3-2(4,5)1(6)7/h9-10,14H,3-8,11-12H2,1-2H3;(H,6,7)/t14-,16-;/m0./s1.
What are the key properties of (4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 405.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).