2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid

C13H16F3N3O4 — CID 71494638

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ncoc1C(=O)N1CC2CNCC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N3O2.C2HF3O2/c1-7-10(16-6-13-7)11(15)14-4-8-2-12-3-9(8)5-14;3-2(4,5)1(6)7/h6,8-9,12H,2-5H2,1H3;(H,6,7)
InChIKeyBZBVXHBLGYIXOT-UHFFFAOYSA-N
MW335.28 g/mol
LogP0.91
Rot. Bonds1

About 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 71494638) has the molecular formula C13H16F3N3O4 and a molecular weight of 335.28 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID71494638
Molecular FormulaC13H16F3N3O4
Molecular Weight335.28 g/mol
Exact Mass335.11
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ncoc1C(=O)N1CC2CNCC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N3O2.C2HF3O2/c1-7-10(16-6-13-7)11(15)14-4-8-2-12-3-9(8)5-14;3-2(4,5)1(6)7/h6,8-9,12H,2-5H2,1H3;(H,6,7)
InChIKeyBZBVXHBLGYIXOT-UHFFFAOYSA-N
XLogP0.91
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid (CID 71494638) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ncoc1C(=O)N1CC2CNCC2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is BZBVXHBLGYIXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2.C2HF3O2/c1-7-10(16-6-13-7)11(15)14-4-8-2-12-3-9(8)5-14;3-2(4,5)1(6)7/h6,8-9,12H,2-5H2,1H3;(H,6,7).
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 335.28 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71494638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).