(3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C13H16F3N3O2 — CID 44592603

IUPAC(3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(N2C[C@H]3CNC[C@H]3C2)ccn1
InChIInChI=1S/C11H15N3.C2HF3O2/c1-3-12-4-2-11(1)14-7-9-5-13-6-10(9)8-14;3-2(4,5)1(6)7/h1-4,9-10,13H,5-8H2;(H,6,7)/t9-,10+;
InChIKeyYXZVOAUUFJHHQB-JMVWIVNTSA-N
MW303.28 g/mol
LogP1.37
Rot. Bonds1

About (3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 44592603) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is (3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID44592603
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name(3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(N2C[C@H]3CNC[C@H]3C2)ccn1
InChIInChI=1S/C11H15N3.C2HF3O2/c1-3-12-4-2-11(1)14-7-9-5-13-6-10(9)8-14;3-2(4,5)1(6)7/h1-4,9-10,13H,5-8H2;(H,6,7)/t9-,10+;
InChIKeyYXZVOAUUFJHHQB-JMVWIVNTSA-N
XLogP1.37
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 44592603) is (3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(N2C[C@H]3CNC[C@H]3C2)ccn1.
What is the InChIKey of (3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is YXZVOAUUFJHHQB-JMVWIVNTSA-N. The full InChI is InChI=1S/C11H15N3.C2HF3O2/c1-3-12-4-2-11(1)14-7-9-5-13-6-10(9)8-14;3-2(4,5)1(6)7/h1-4,9-10,13H,5-8H2;(H,6,7)/t9-,10+;.
What are the key properties of (3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 303.28 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44592603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).