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

C17H23F4N3O4 — CID 155834994

IUPAC(4S,5R)-4-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCOC[C@@H]1CCC[C@]12CN(c1ncc(F)cn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22FN3O2.C2HF3O2/c1-2-20-10-12-4-3-5-15(12)11-19(6-7-21-15)14-17-8-13(16)9-18-14;3-2(4,5)1(6)7/h8-9,12H,2-7,10-11H2,1H3;(H,6,7)/t12-,15-;/m0./s1
InChIKeyXCNMOIXXZXORSD-NXCSSKFKSA-N
MW409.38 g/mol
LogP2.66
Rot. Bonds4

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

(4S,5R)-4-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155834994) has the molecular formula C17H23F4N3O4 and a molecular weight of 409.38 g/mol. Its IUPAC name is (4S,5R)-4-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5R)-4-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155834994
Molecular FormulaC17H23F4N3O4
Molecular Weight409.38 g/mol
Exact Mass409.16
IUPAC Name(4S,5R)-4-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCOC[C@@H]1CCC[C@]12CN(c1ncc(F)cn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22FN3O2.C2HF3O2/c1-2-20-10-12-4-3-5-15(12)11-19(6-7-21-15)14-17-8-13(16)9-18-14;3-2(4,5)1(6)7/h8-9,12H,2-7,10-11H2,1H3;(H,6,7)/t12-,15-;/m0./s1
InChIKeyXCNMOIXXZXORSD-NXCSSKFKSA-N
XLogP2.66
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 118743009
2-[3-(5-Fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 134689498
(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
(3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155825284
(4S,5R)-4-(methoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155826709

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5R)-4-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155834994) is (4S,5R)-4-(ethoxymethyl)-9-(5-fluoropyrimidin-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-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5R)-4-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCOC[C@@H]1CCC[C@]12CN(c1ncc(F)cn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5R)-4-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is XCNMOIXXZXORSD-NXCSSKFKSA-N. The full InChI is InChI=1S/C15H22FN3O2.C2HF3O2/c1-2-20-10-12-4-3-5-15(12)11-19(6-7-21-15)14-17-8-13(16)9-18-14;3-2(4,5)1(6)7/h8-9,12H,2-7,10-11H2,1H3;(H,6,7)/t12-,15-;/m0./s1.
What are the key properties of (4S,5R)-4-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(4S,5R)-4-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 409.38 g/mol, XLogP of 2.66, 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-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).