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

C18H26F3N3O4 — CID 155831152

IUPAC(4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCO[C@]3(CCC[C@H]3COC)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2.C2HF3O2/c1-3-13-9-17-15(18-10-13)19-7-8-21-16(12-19)6-4-5-14(16)11-20-2;3-2(4,5)1(6)7/h9-10,14H,3-8,11-12H2,1-2H3;(H,6,7)/t14-,16+;/m0./s1
InChIKeyBDUNRCJMAQUOJH-KUARMEPBSA-N
MW405.42 g/mol
LogP2.69
Rot. Bonds4

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

(4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155831152) has the molecular formula C18H26F3N3O4 and a molecular weight of 405.42 g/mol. Its IUPAC name is (4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155831152
Molecular FormulaC18H26F3N3O4
Molecular Weight405.42 g/mol
Exact Mass405.19
IUPAC Name(4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCO[C@]3(CCC[C@H]3COC)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2.C2HF3O2/c1-3-13-9-17-15(18-10-13)19-7-8-21-16(12-19)6-4-5-14(16)11-20-2;3-2(4,5)1(6)7/h9-10,14H,3-8,11-12H2,1-2H3;(H,6,7)/t14-,16+;/m0./s1
InChIKeyBDUNRCJMAQUOJH-KUARMEPBSA-N
XLogP2.69
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 ≤ 52.69
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
(4R,5R)-4-(ethoxymethyl)-9-(5-ethylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155831241
(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 (4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155831152) is (4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCc1cnc(N2CCO[C@]3(CCC[C@H]3COC)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is BDUNRCJMAQUOJH-KUARMEPBSA-N. The full InChI is InChI=1S/C16H25N3O2.C2HF3O2/c1-3-13-9-17-15(18-10-13)19-7-8-21-16(12-19)6-4-5-14(16)11-20-2;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,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 405.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).