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

C17H24F3N3O4 — CID 155826709

IUPAC(4S,5R)-4-(methoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1CCC[C@]12CN(c1ncc(C)cn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2.C2HF3O2/c1-12-8-16-14(17-9-12)18-6-7-20-15(11-18)5-3-4-13(15)10-19-2;3-2(4,5)1(6)7/h8-9,13H,3-7,10-11H2,1-2H3;(H,6,7)/t13-,15-;/m0./s1
InChIKeySPJWGSPDPKFDRC-SLHAJLBXSA-N
MW391.39 g/mol
LogP2.44
Rot. Bonds3

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

(4S,5R)-4-(methoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155826709) has the molecular formula C17H24F3N3O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is (4S,5R)-4-(methoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5R)-4-(methoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155826709
Molecular FormulaC17H24F3N3O4
Molecular Weight391.39 g/mol
Exact Mass391.17
IUPAC Name(4S,5R)-4-(methoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1CCC[C@]12CN(c1ncc(C)cn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2.C2HF3O2/c1-12-8-16-14(17-9-12)18-6-7-20-15(11-18)5-3-4-13(15)10-19-2;3-2(4,5)1(6)7/h8-9,13H,3-7,10-11H2,1-2H3;(H,6,7)/t13-,15-;/m0./s1
InChIKeySPJWGSPDPKFDRC-SLHAJLBXSA-N
XLogP2.44
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-Methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742777
1-[4-(5-Methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118742795
(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,5S)-4-(cyclopropylmethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155827166
8-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155827206

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(methoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5R)-4-(methoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155826709) is (4S,5R)-4-(methoxymethyl)-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-(methoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5R)-4-(methoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COC[C@@H]1CCC[C@]12CN(c1ncc(C)cn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5R)-4-(methoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is SPJWGSPDPKFDRC-SLHAJLBXSA-N. The full InChI is InChI=1S/C15H23N3O2.C2HF3O2/c1-12-8-16-14(17-9-12)18-6-7-20-15(11-18)5-3-4-13(15)10-19-2;3-2(4,5)1(6)7/h8-9,13H,3-7,10-11H2,1-2H3;(H,6,7)/t13-,15-;/m0./s1.
What are the key properties of (4S,5R)-4-(methoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(4S,5R)-4-(methoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 391.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(methoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).