1-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)

C21H25F6N3O6 — CID 155851991

About 1-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)

1-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851991) has the molecular formula C21H25F6N3O6 and a molecular weight of 529.43 g/mol. Its IUPAC name is 1-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155851991
• Molecular Formula: C21H25F6N3O6
• Molecular Weight: 529.43 g/mol
• Exact Mass: 529.16
• IUPAC Name: 1-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCCN1C[C@H]1CO[C@@H]2CN(Cc3ccccn3)C[C@H]12
• InChI: InChI=1S/C17H23N3O2.2C2HF3O2/c21-17-5-3-7-20(17)8-13-12-22-16-11-19(10-15(13)16)9-14-4-1-2-6-18-14;2*3-2(4,5)1(6)7/h1-2,4,6,13,15-16H,3,5,7-12H2;2*(H,6,7)/t13-,15+,16+;;/m0../s1
• InChIKey: UEXHJDIVIHJAFK-IZQURSCRSA-N
• XLogP: 2.42
• TPSA: 120.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.43
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 155851991) is 1-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 1-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCCN1C[C@H]1CO[C@@H]2CN(Cc3ccccn3)C[C@H]12.

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

The InChIKey is UEXHJDIVIHJAFK-IZQURSCRSA-N. The full InChI is InChI=1S/C17H23N3O2.2C2HF3O2/c21-17-5-3-7-20(17)8-13-12-22-16-11-19(10-15(13)16)9-14-4-1-2-6-18-14;2*3-2(4,5)1(6)7/h1-2,4,6,13,15-16H,3,5,7-12H2;2*(H,6,7)/t13-,15+,16+;;/m0../s1.

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

1-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 529.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).