[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid

C20H24F3N3O6 — CID 155838948

About [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid

[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155838948) has the molecular formula C20H24F3N3O6 and a molecular weight of 459.42 g/mol. Its IUPAC name is [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155838948
• Molecular Formula: C20H24F3N3O6
• Molecular Weight: 459.42 g/mol
• Exact Mass: 459.16
• IUPAC Name: [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: CO[C@@H]1CCN(C(=O)c2ocnc2C)[C@@H]2CN(Cc3ccco3)C[C@@H]21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H23N3O4.C2HF3O2/c1-12-17(25-11-19-12)18(22)21-6-5-16(23-2)14-9-20(10-15(14)21)8-13-4-3-7-24-13;3-2(4,5)1(6)7/h3-4,7,11,14-16H,5-6,8-10H2,1-2H3;(H,6,7)/t14-,15+,16+;/m0./s1
• InChIKey: XNHUONULIBSTJH-FUQNERGOSA-N
• XLogP: 2.57
• TPSA: 109.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.42
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid (CID 155838948) is [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid is CO[C@@H]1CCN(C(=O)c2ocnc2C)[C@@H]2CN(Cc3ccco3)C[C@@H]21.O=C(O)C(F)(F)F.

What is the InChIKey of [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is XNHUONULIBSTJH-FUQNERGOSA-N. The full InChI is InChI=1S/C18H23N3O4.C2HF3O2/c1-12-17(25-11-19-12)18(22)21-6-5-16(23-2)14-9-20(10-15(14)21)8-13-4-3-7-24-13;3-2(4,5)1(6)7/h3-4,7,11,14-16H,5-6,8-10H2,1-2H3;(H,6,7)/t14-,15+,16+;/m0./s1.

What are the key properties of [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?

[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 459.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).