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

C17H19F3N2O4 — CID 127021433

IUPAC3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N2O2.C2HF3O2/c1-18-15-8-17(14-10-19-9-13(14)15)7-12-4-2-3-11(5-12)6-16;3-2(4,5)1(6)7/h2-5,13-15H,7-10H2,1H3;(H,6,7)/t13-,14+,15-;/m0./s1
InChIKeySXYXTODFDLFZTR-HWKASLJMSA-N
MW372.34 g/mol
LogP2.04
Rot. Bonds3

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

3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 127021433) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID127021433
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Name3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N2O2.C2HF3O2/c1-18-15-8-17(14-10-19-9-13(14)15)7-12-4-2-3-11(5-12)6-16;3-2(4,5)1(6)7/h2-5,13-15H,7-10H2,1H3;(H,6,7)/t13-,14+,15-;/m0./s1
InChIKeySXYXTODFDLFZTR-HWKASLJMSA-N
XLogP2.04
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile
CID 97459485
3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile
CID 97459510
2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
CID 97459545
3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile
CID 97459568
3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 127022503
3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 127022662
3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 127022664
2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022928
3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 127023466
N-[[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155825378
(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155825991
3-[[(3aR,7S,7aS)-7-pyrrolidin-1-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155826232

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 127021433) is 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is CO[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is SXYXTODFDLFZTR-HWKASLJMSA-N. The full InChI is InChI=1S/C15H18N2O2.C2HF3O2/c1-18-15-8-17(14-10-19-9-13(14)15)7-12-4-2-3-11(5-12)6-16;3-2(4,5)1(6)7/h2-5,13-15H,7-10H2,1H3;(H,6,7)/t13-,14+,15-;/m0./s1.
What are the key properties of 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 372.34 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).