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

C13H14F3N3O3 — CID 155862131

IUPAC(3aR,6aS)-1-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C[C@H]2[C@@H](CCN2c2ccccn2)N1
InChIInChI=1S/C11H13N3O.C2HF3O2/c15-11-7-9-8(13-11)4-6-14(9)10-3-1-2-5-12-10;3-2(4,5)1(6)7/h1-3,5,8-9H,4,6-7H2,(H,13,15);(H,6,7)/t8-,9+;/m1./s1
InChIKeyZRKXBLPCTFBXGI-RJUBDTSPSA-N
MW317.27 g/mol
LogP1.18
Rot. Bonds1

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

(3aR,6aS)-1-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155862131) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is (3aR,6aS)-1-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-1-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
PubChem CID155862131
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name(3aR,6aS)-1-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C[C@H]2[C@@H](CCN2c2ccccn2)N1
InChIInChI=1S/C11H13N3O.C2HF3O2/c15-11-7-9-8(13-11)4-6-14(9)10-3-1-2-5-12-10;3-2(4,5)1(6)7/h1-3,5,8-9H,4,6-7H2,(H,13,15);(H,6,7)/t8-,9+;/m1./s1
InChIKeyZRKXBLPCTFBXGI-RJUBDTSPSA-N
XLogP1.18
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-1-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-1-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (CID 155862131) is (3aR,6aS)-1-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-1-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-1-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1C[C@H]2[C@@H](CCN2c2ccccn2)N1.
What is the InChIKey of (3aR,6aS)-1-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZRKXBLPCTFBXGI-RJUBDTSPSA-N. The full InChI is InChI=1S/C11H13N3O.C2HF3O2/c15-11-7-9-8(13-11)4-6-14(9)10-3-1-2-5-12-10;3-2(4,5)1(6)7/h1-3,5,8-9H,4,6-7H2,(H,13,15);(H,6,7)/t8-,9+;/m1./s1.
What are the key properties of (3aR,6aS)-1-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-1-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 317.27 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).