1-[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid

C19H28F3N3O5 — CID 155838434

About 1-[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid

1-[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 155838434) has the molecular formula C19H28F3N3O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is 1-[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155838434
• Molecular Formula: C19H28F3N3O5
• Molecular Weight: 435.44 g/mol
• Exact Mass: 435.20
• IUPAC Name: 1-[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
• SMILES: CCOCC(=O)N1C[C@H]2CN(Cc3c(C)noc3C)CC[C@H]2C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N3O3.C2HF3O2/c1-4-22-11-17(21)20-8-14-5-6-19(7-15(14)9-20)10-16-12(2)18-23-13(16)3;3-2(4,5)1(6)7/h14-15H,4-11H2,1-3H3;(H,6,7)/t14-,15+;/m0./s1
• InChIKey: CYNMAMKAVTZPEM-LDXVYITESA-N
• XLogP: 2.24
• TPSA: 96.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.44
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid (CID 155838434) is 1-[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid is CCOCC(=O)N1C[C@H]2CN(Cc3c(C)noc3C)CC[C@H]2C1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid?

The InChIKey is CYNMAMKAVTZPEM-LDXVYITESA-N. The full InChI is InChI=1S/C17H27N3O3.C2HF3O2/c1-4-22-11-17(21)20-8-14-5-6-19(7-15(14)9-20)10-16-12(2)18-23-13(16)3;3-2(4,5)1(6)7/h14-15H,4-11H2,1-3H3;(H,6,7)/t14-,15+;/m0./s1.

What are the key properties of 1-[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid?

1-[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 435.44 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).