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

C18H24F6N4O7S — CID 155827576

About (7R,8aS)-2-(1-methylimidazol-4-yl)sulfonyl-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-4-yl)sulfonyl-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 155827576) has the molecular formula C18H24F6N4O7S and a molecular weight of 554.47 g/mol. Its IUPAC name is (7R,8aS)-2-(1-methylimidazol-4-yl)sulfonyl-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-4-yl)sulfonyl-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: 155827576
• Molecular Formula: C18H24F6N4O7S
• Molecular Weight: 554.47 g/mol
• Exact Mass: 554.13
• IUPAC Name: (7R,8aS)-2-(1-methylimidazol-4-yl)sulfonyl-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(S(=O)(=O)c3cn(C)cn3)CCN2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H22N4O3S.2C2HF3O2/c1-3-6-21-13-7-12-8-18(5-4-17(12)9-13)22(19,20)14-10-16(2)11-15-14;2*3-2(4,5)1(6)7/h3,10-13H,1,4-9H2,2H3;2*(H,6,7)/t12-,13+;;/m0../s1
• InChIKey: PGQVDOVCPRPQEL-CQSOCPNPSA-N
• XLogP: 1.34
• TPSA: 142.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-4-yl)sulfonyl-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-4-yl)sulfonyl-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 155827576) is (7R,8aS)-2-(1-methylimidazol-4-yl)sulfonyl-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-4-yl)sulfonyl-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-4-yl)sulfonyl-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(S(=O)(=O)c3cn(C)cn3)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-4-yl)sulfonyl-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 PGQVDOVCPRPQEL-CQSOCPNPSA-N. The full InChI is InChI=1S/C14H22N4O3S.2C2HF3O2/c1-3-6-21-13-7-12-8-18(5-4-17(12)9-13)22(19,20)14-10-16(2)11-15-14;2*3-2(4,5)1(6)7/h3,10-13H,1,4-9H2,2H3;2*(H,6,7)/t12-,13+;;/m0../s1.

What are the key properties of (7R,8aS)-2-(1-methylimidazol-4-yl)sulfonyl-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-4-yl)sulfonyl-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 554.47 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8aS)-2-(1-methylimidazol-4-yl)sulfonyl-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 155827576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).