[(2S,3aS,7aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C20H28F3N3O5 — CID 155835328

About [(2S,3aS,7aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[(2S,3aS,7aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155835328) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is [(2S,3aS,7aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(2S,3aS,7aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155835328
• Molecular Formula: C20H28F3N3O5
• Molecular Weight: 447.45 g/mol
• Exact Mass: 447.20
• IUPAC Name: [(2S,3aS,7aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1noc(C)c1CN1CC[C@H]2C[C@@H](C(=O)N3CCCC3)O[C@H]2C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H27N3O3.C2HF3O2/c1-12-15(13(2)24-19-12)10-20-8-5-14-9-16(23-17(14)11-20)18(22)21-6-3-4-7-21;3-2(4,5)1(6)7/h14,16-17H,3-11H2,1-2H3;(H,6,7)/t14-,16-,17-;/m0./s1
• InChIKey: ZEOFRKLYYXFDPV-BDURURIASA-N
• XLogP: 2.53
• TPSA: 96.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.45
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(2S,3aS,7aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155835328) is [(2S,3aS,7aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for [(2S,3aS,7aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CC[C@H]2C[C@@H](C(=O)N3CCCC3)O[C@H]2C1.O=C(O)C(F)(F)F.

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

The InChIKey is ZEOFRKLYYXFDPV-BDURURIASA-N. The full InChI is InChI=1S/C18H27N3O3.C2HF3O2/c1-12-15(13(2)24-19-12)10-20-8-5-14-9-16(23-17(14)11-20)18(22)21-6-3-4-7-21;3-2(4,5)1(6)7/h14,16-17H,3-11H2,1-2H3;(H,6,7)/t14-,16-,17-;/m0./s1.

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

[(2S,3aS,7aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 447.45 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3aS,7aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).