(3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C19H27F3N2O5S — CID 155824383

IUPAC(3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC[C@]23COC[C@H]2CN(C2CCOCC2)C3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-13-18-15(9-23-13)8-22-12-17-10-19(6-14(17)7-21-11-17)16-2-4-20-5-3-16;3-2(4,5)1(6)7/h9,14,16H,2-8,10-12H2,1H3;(H,6,7)/t14-,17+;/m1./s1
InChIKeyRLJAHHIONWTJSA-CVLQQERVSA-N
MW452.50 g/mol
LogP2.73
Rot. Bonds5

About (3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155824383) has the molecular formula C19H27F3N2O5S and a molecular weight of 452.50 g/mol. Its IUPAC name is (3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155824383
Molecular FormulaC19H27F3N2O5S
Molecular Weight452.50 g/mol
Exact Mass452.16
IUPAC Name(3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC[C@]23COC[C@H]2CN(C2CCOCC2)C3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-13-18-15(9-23-13)8-22-12-17-10-19(6-14(17)7-21-11-17)16-2-4-20-5-3-16;3-2(4,5)1(6)7/h9,14,16H,2-8,10-12H2,1H3;(H,6,7)/t14-,17+;/m1./s1
InChIKeyRLJAHHIONWTJSA-CVLQQERVSA-N
XLogP2.73
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(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;bis(2,2,2-trifluoroacetic acid)
CID 127021830
4-[[(3aS,6aS)-2-(oxan-4-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 127022385
2-[[(3aR,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127023651
(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;bis(2,2,2-trifluoroacetic acid)
CID 155826843
(3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155831933
(3aS,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155833921
(3S,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 155837946
(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;2,2,2-trifluoroacetic acid
CID 155840492
(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155849696
(3aS,6aR)-3a-(ethoxymethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155852105
4-[[(3aS,6aS)-2-cyclobutyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155854294
(3aR,6aR)-5-(cyclopropylmethyl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155855652

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155824383) is (3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1nc(COC[C@]23COC[C@H]2CN(C2CCOCC2)C3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is RLJAHHIONWTJSA-CVLQQERVSA-N. The full InChI is InChI=1S/C17H26N2O3S.C2HF3O2/c1-13-18-15(9-23-13)8-22-12-17-10-19(6-14(17)7-21-11-17)16-2-4-20-5-3-16;3-2(4,5)1(6)7/h9,14,16H,2-8,10-12H2,1H3;(H,6,7)/t14-,17+;/m1./s1.
What are the key properties of (3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 452.50 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).