(3R,3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-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

C19H23F3N2O5S — CID 171695746

IUPAC(3R,3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-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
SMILESCc1ccc(CN2C[C@H](OCc3csc(C)n3)[C@H]3COC[C@H]32)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N2O3S.C2HF3O2/c1-11-3-4-14(22-11)5-19-6-17(15-8-20-9-16(15)19)21-7-13-10-23-12(2)18-13;3-2(4,5)1(6)7/h3-4,10,15-17H,5-9H2,1-2H3;(H,6,7)/t15-,16+,17-;/m0./s1
InChIKeyHHHJCMZENBXACH-VNMUXGFYSA-N
MW448.46 g/mol
LogP3.40
Rot. Bonds5

About (3R,3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-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 171695746) has the molecular formula C19H23F3N2O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is (3R,3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-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 CID171695746
Molecular FormulaC19H23F3N2O5S
Molecular Weight448.46 g/mol
Exact Mass448.13
IUPAC Name(3R,3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-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
SMILESCc1ccc(CN2C[C@H](OCc3csc(C)n3)[C@H]3COC[C@H]32)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N2O3S.C2HF3O2/c1-11-3-4-14(22-11)5-19-6-17(15-8-20-9-16(15)19)21-7-13-10-23-12(2)18-13;3-2(4,5)1(6)7/h3-4,10,15-17H,5-9H2,1-2H3;(H,6,7)/t15-,16+,17-;/m0./s1
InChIKeyHHHJCMZENBXACH-VNMUXGFYSA-N
XLogP3.40
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-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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Related Compounds

(3R,3aR,6aS)-1-(cyclopropylmethyl)-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 171695103
(3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 155875716
(3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97378627
(3R,3aR,6aS)-1-cyclopropylsulfonyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97459621
(3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155848419
(3R,3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021275
(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155828083
(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171693428
(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155848519
(4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155842194
4-[(5-cyclopentyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155832867
(3aR,7S,7aS)-2-[(5-methylfuran-2-yl)methyl]-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155855761

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-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 171695746) is (3R,3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-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 Cc1ccc(CN2C[C@H](OCc3csc(C)n3)[C@H]3COC[C@H]32)o1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-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 HHHJCMZENBXACH-VNMUXGFYSA-N. The full InChI is InChI=1S/C17H22N2O3S.C2HF3O2/c1-11-3-4-14(22-11)5-19-6-17(15-8-20-9-16(15)19)21-7-13-10-23-12(2)18-13;3-2(4,5)1(6)7/h3-4,10,15-17H,5-9H2,1-2H3;(H,6,7)/t15-,16+,17-;/m0./s1.
What are the key properties of (3R,3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-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 448.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-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 171695746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).