1-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)

C20H26F6N4O6 — CID 155827864

About 1-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)

1-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827864) has the molecular formula C20H26F6N4O6 and a molecular weight of 532.44 g/mol. Its IUPAC name is 1-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827864
• Molecular Formula: C20H26F6N4O6
• Molecular Weight: 532.44 g/mol
• Exact Mass: 532.18
• IUPAC Name: 1-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ccnc1CN1C[C@H](N2CCCC2=O)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H24N4O2.2C2HF3O2/c1-18-8-6-17-14(18)11-19-10-13(20-7-2-5-15(20)21)16-12(19)4-3-9-22-16;2*3-2(4,5)1(6)7/h6,8,12-13,16H,2-5,7,9-11H2,1H3;2*(H,6,7)/t12-,13-,16+;;/m0../s1
• InChIKey: PHKWFVWJJQGXCU-OKHOANTDSA-N
• XLogP: 2.04
• TPSA: 125.20 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	532.44
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 155827864) is 1-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1C[C@H](N2CCCC2=O)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PHKWFVWJJQGXCU-OKHOANTDSA-N. The full InChI is InChI=1S/C16H24N4O2.2C2HF3O2/c1-18-8-6-17-14(18)11-19-10-13(20-7-2-5-15(20)21)16-12(19)4-3-9-22-16;2*3-2(4,5)1(6)7/h6,8,12-13,16H,2-5,7,9-11H2,1H3;2*(H,6,7)/t12-,13-,16+;;/m0../s1.

What are the key properties of 1-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)?

1-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.44 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).