(3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid

C16H23F3N2O5S — CID 171694185

IUPAC(3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@H](OCc2csc(C)n2)[C@H]2COC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O3S.C2HF3O2/c1-10-15-11(9-20-10)6-19-14-5-16(3-4-17-2)13-8-18-7-12(13)14;3-2(4,5)1(6)7/h9,12-14H,3-8H2,1-2H3;(H,6,7)/t12-,13+,14-;/m0./s1
InChIKeyCSRAJQONNJZPHS-VDTKTRGNSA-N
MW412.43 g/mol
LogP1.95
Rot. Bonds6

About (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid

(3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 171694185) has the molecular formula C16H23F3N2O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID171694185
Molecular FormulaC16H23F3N2O5S
Molecular Weight412.43 g/mol
Exact Mass412.13
IUPAC Name(3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@H](OCc2csc(C)n2)[C@H]2COC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O3S.C2HF3O2/c1-10-15-11(9-20-10)6-19-14-5-16(3-4-17-2)13-8-18-7-12(13)14;3-2(4,5)1(6)7/h9,12-14H,3-8H2,1-2H3;(H,6,7)/t12-,13+,14-;/m0./s1
InChIKeyCSRAJQONNJZPHS-VDTKTRGNSA-N
XLogP1.95
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid (CID 171694185) is (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid is COCCN1C[C@H](OCc2csc(C)n2)[C@H]2COC[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is CSRAJQONNJZPHS-VDTKTRGNSA-N. The full InChI is InChI=1S/C14H22N2O3S.C2HF3O2/c1-10-15-11(9-20-10)6-19-14-5-16(3-4-17-2)13-8-18-7-12(13)14;3-2(4,5)1(6)7/h9,12-14H,3-8H2,1-2H3;(H,6,7)/t12-,13+,14-;/m0./s1.
What are the key properties of (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid?
(3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 412.43 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).