(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C19H26F6N4O5 — CID 155827672

About (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827672) has the molecular formula C19H26F6N4O5 and a molecular weight of 504.43 g/mol. Its IUPAC name is (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827672
• Molecular Formula: C19H26F6N4O5
• Molecular Weight: 504.43 g/mol
• Exact Mass: 504.18
• IUPAC Name: (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=CCO[C@@H]1C[C@H]2CN(Cc3nccn3C)CCN2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H24N4O.2C2HF3O2/c1-3-8-20-14-9-13-10-18(6-7-19(13)11-14)12-15-16-4-5-17(15)2;2*3-2(4,5)1(6)7/h3-5,13-14H,1,6-12H2,2H3;2*(H,6,7)/t13-,14+;;/m0../s1
• InChIKey: KTNXAUCBZNJMCW-WICJZZOFSA-N
• XLogP: 2.15
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.43
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 155827672) is (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is C=CCO[C@@H]1C[C@H]2CN(Cc3nccn3C)CCN2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KTNXAUCBZNJMCW-WICJZZOFSA-N. The full InChI is InChI=1S/C15H24N4O.2C2HF3O2/c1-3-8-20-14-9-13-10-18(6-7-19(13)11-14)12-15-16-4-5-17(15)2;2*3-2(4,5)1(6)7/h3-5,13-14H,1,6-12H2,2H3;2*(H,6,7)/t13-,14+;;/m0../s1.

What are the key properties of (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 504.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).