(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C17H25F3N2O4S — CID 127021770

IUPAC(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCO[C@H]1CO[C@@]2(CCCN(Cc3nc(C)cs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O2S.C2HF3O2/c1-3-18-13-7-15(19-9-13)5-4-6-17(11-15)8-14-16-12(2)10-20-14;3-2(4,5)1(6)7/h10,13H,3-9,11H2,1-2H3;(H,6,7)/t13-,15+;/m1./s1
InChIKeyNMBMJUVWEHNLBX-PBCQUBLHSA-N
MW410.46 g/mol
LogP3.24
Rot. Bonds4

About (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 127021770) has the molecular formula C17H25F3N2O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID127021770
Molecular FormulaC17H25F3N2O4S
Molecular Weight410.46 g/mol
Exact Mass410.15
IUPAC Name(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCO[C@H]1CO[C@@]2(CCCN(Cc3nc(C)cs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O2S.C2HF3O2/c1-3-18-13-7-15(19-9-13)5-4-6-17(11-15)8-14-16-12(2)10-20-14;3-2(4,5)1(6)7/h10,13H,3-9,11H2,1-2H3;(H,6,7)/t13-,15+;/m1./s1
InChIKeyNMBMJUVWEHNLBX-PBCQUBLHSA-N
XLogP3.24
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 127021770) is (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCO[C@H]1CO[C@@]2(CCCN(Cc3nc(C)cs3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is NMBMJUVWEHNLBX-PBCQUBLHSA-N. The full InChI is InChI=1S/C15H24N2O2S.C2HF3O2/c1-3-18-13-7-15(19-9-13)5-4-6-17(11-15)8-14-16-12(2)10-20-14;3-2(4,5)1(6)7/h10,13H,3-9,11H2,1-2H3;(H,6,7)/t13-,15+;/m1./s1.
What are the key properties of (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 410.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).