[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C20H23F6N3O7 — CID 155844951

About [(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155844951) has the molecular formula C20H23F6N3O7 and a molecular weight of 531.41 g/mol. Its IUPAC name is [(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155844951
• Molecular Formula: C20H23F6N3O7
• Molecular Weight: 531.41 g/mol
• Exact Mass: 531.14
• IUPAC Name: [(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([C@H]1CO[C@@H]2CN(Cc3ccccn3)C[C@H]12)N1CCCO1
• InChI: InChI=1S/C16H21N3O3.2C2HF3O2/c20-16(19-6-3-7-22-19)14-11-21-15-10-18(9-13(14)15)8-12-4-1-2-5-17-12;2*3-2(4,5)1(6)7/h1-2,4-5,13-15H,3,6-11H2;2*(H,6,7)/t13-,14+,15-;;/m1../s1
• InChIKey: UAUFNTXAMHCABA-ISUJJMBGSA-N
• XLogP: 1.96
• TPSA: 129.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.41
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 155844951) is [(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([C@H]1CO[C@@H]2CN(Cc3ccccn3)C[C@H]12)N1CCCO1.

What is the InChIKey of [(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UAUFNTXAMHCABA-ISUJJMBGSA-N. The full InChI is InChI=1S/C16H21N3O3.2C2HF3O2/c20-16(19-6-3-7-22-19)14-11-21-15-10-18(9-13(14)15)8-12-4-1-2-5-17-12;2*3-2(4,5)1(6)7/h1-2,4-5,13-15H,3,6-11H2;2*(H,6,7)/t13-,14+,15-;;/m1../s1.

What are the key properties of [(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 531.41 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(1,2-oxazolidin-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).