(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

C17H23F3N2O4 — CID 171693321

IUPAC(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
SMILESCOCC[C@H]1CO[C@H]2CN(Cc3cccnc3)C[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2.C2HF3O2/c1-18-6-4-13-11-19-15-10-17(9-14(13)15)8-12-3-2-5-16-7-12;3-2(4,5)1(6)7/h2-3,5,7,13-15H,4,6,8-11H2,1H3;(H,6,7)/t13-,14-,15-;/m0./s1
InChIKeyNVMFXORQQROTOO-WDTSGDEMSA-N
MW376.38 g/mol
LogP2.20
Rot. Bonds5

About (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

(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 (PubChem CID 171693321) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171693321
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Name(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
SMILESCOCC[C@H]1CO[C@H]2CN(Cc3cccnc3)C[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2.C2HF3O2/c1-18-6-4-13-11-19-15-10-17(9-14(13)15)8-12-3-2-5-16-7-12;3-2(4,5)1(6)7/h2-3,5,7,13-15H,4,6,8-11H2,1H3;(H,6,7)/t13-,14-,15-;/m0./s1
InChIKeyNVMFXORQQROTOO-WDTSGDEMSA-N
XLogP2.20
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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,3aR,6aR)-5-(oxan-4-yl)-3-[2-(pyridin-3-ylmethoxy)ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155852015
(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
4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859647
(3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155831087
N-[[(3R,3aS,6aS)-5-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155863745
2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155828781
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
2-[(3S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone
CID 97486014
N-[[(3S,3aS,6aS)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155851965
5-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171697327

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCC[C@H]1CO[C@H]2CN(Cc3cccnc3)C[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is NVMFXORQQROTOO-WDTSGDEMSA-N. The full InChI is InChI=1S/C15H22N2O2.C2HF3O2/c1-18-6-4-13-11-19-15-10-17(9-14(13)15)8-12-3-2-5-16-7-12;3-2(4,5)1(6)7/h2-3,5,7,13-15H,4,6,8-11H2,1H3;(H,6,7)/t13-,14-,15-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 376.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171693321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).