(3R,3aR,6aR)-5-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

C20H28F3NO4 — CID 155828825

IUPAC(3R,3aR,6aR)-5-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCOCC[C@H]1CO[C@H]2CN(Cc3cc(C)ccc3C)C[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27NO2.C2HF3O2/c1-13-4-5-14(2)16(8-13)9-19-10-17-15(6-7-20-3)12-21-18(17)11-19;3-2(4,5)1(6)7/h4-5,8,15,17-18H,6-7,9-12H2,1-3H3;(H,6,7)/t15-,17-,18-;/m0./s1
InChIKeyRLYKGICXKDJRFW-OOAIBONUSA-N
MW403.44 g/mol
LogP3.42
Rot. Bonds5

About (3R,3aR,6aR)-5-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

(3R,3aR,6aR)-5-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155828825) has the molecular formula C20H28F3NO4 and a molecular weight of 403.44 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aR,6aR)-5-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155828825
Molecular FormulaC20H28F3NO4
Molecular Weight403.44 g/mol
Exact Mass403.20
IUPAC Name(3R,3aR,6aR)-5-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCOCC[C@H]1CO[C@H]2CN(Cc3cc(C)ccc3C)C[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27NO2.C2HF3O2/c1-13-4-5-14(2)16(8-13)9-19-10-17-15(6-7-20-3)12-21-18(17)11-19;3-2(4,5)1(6)7/h4-5,8,15,17-18H,6-7,9-12H2,1-3H3;(H,6,7)/t15-,17-,18-;/m0./s1
InChIKeyRLYKGICXKDJRFW-OOAIBONUSA-N
XLogP3.42
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,3aR,6aR)-5-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3R,3aR,6aR)-3-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 171693321
2-[2-[(3R,3aR,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 171696017
8-[(2,5-dimethylphenyl)methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155828711
1-[[(3R,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155848131
6-[2-[(3R,3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 171697277
(3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155839609
[(3R,3aR,6aR)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone
CID 124799707
(3aS,4S,7aS)-6-benzyl-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824688
(3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155848203
(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155844848
N-[[(3S,3aS,6aS)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155849434
2-(2,5-dimethylphenyl)-1-[2-(2-methoxyethyl)morpholin-4-yl]ethanone
CID 91769226

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-5-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aR,6aR)-5-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155828825) is (3R,3aR,6aR)-5-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aR,6aR)-5-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aR,6aR)-5-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is COCC[C@H]1CO[C@H]2CN(Cc3cc(C)ccc3C)C[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aR,6aR)-5-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is RLYKGICXKDJRFW-OOAIBONUSA-N. The full InChI is InChI=1S/C18H27NO2.C2HF3O2/c1-13-4-5-14(2)16(8-13)9-19-10-17-15(6-7-20-3)12-21-18(17)11-19;3-2(4,5)1(6)7/h4-5,8,15,17-18H,6-7,9-12H2,1-3H3;(H,6,7)/t15-,17-,18-;/m0./s1.
What are the key properties of (3R,3aR,6aR)-5-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
(3R,3aR,6aR)-5-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 403.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-5-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).