3-[[(3aR,6aS)-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

C16H16F3N3O3 — CID 155844548

IUPAC3-[[(3aR,6aS)-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(CN2CC[C@H]3NC(=O)C[C@@H]32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15N3O.C2HF3O2/c15-8-10-2-1-3-11(6-10)9-17-5-4-12-13(17)7-14(18)16-12;3-2(4,5)1(6)7/h1-3,6,12-13H,4-5,7,9H2,(H,16,18);(H,6,7)/t12-,13+;/m1./s1
InChIKeySOMFHOFNSAMYAU-KZCZEQIWSA-N
MW355.32 g/mol
LogP1.65
Rot. Bonds2

About 3-[[(3aR,6aS)-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

3-[[(3aR,6aS)-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155844548) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 3-[[(3aR,6aS)-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(3aR,6aS)-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID155844548
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name3-[[(3aR,6aS)-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(CN2CC[C@H]3NC(=O)C[C@@H]32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15N3O.C2HF3O2/c15-8-10-2-1-3-11(6-10)9-17-5-4-12-13(17)7-14(18)16-12;3-2(4,5)1(6)7/h1-3,6,12-13H,4-5,7,9H2,(H,16,18);(H,6,7)/t12-,13+;/m1./s1
InChIKeySOMFHOFNSAMYAU-KZCZEQIWSA-N
XLogP1.65
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,6aS)-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(3aR,6aS)-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 155844548) is 3-[[(3aR,6aS)-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(3aR,6aS)-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(3aR,6aS)-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1cccc(CN2CC[C@H]3NC(=O)C[C@@H]32)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(3aR,6aS)-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is SOMFHOFNSAMYAU-KZCZEQIWSA-N. The full InChI is InChI=1S/C14H15N3O.C2HF3O2/c15-8-10-2-1-3-11(6-10)9-17-5-4-12-13(17)7-14(18)16-12;3-2(4,5)1(6)7/h1-3,6,12-13H,4-5,7,9H2,(H,16,18);(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of 3-[[(3aR,6aS)-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
3-[[(3aR,6aS)-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 355.32 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,6aS)-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).