benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carboxylate;2,2,2-trifluoroacetate

C23H30F3N5O6 — CID 68975417

About benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carboxylate;2,2,2-trifluoroacetate

benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carboxylate;2,2,2-trifluoroacetate (PubChem CID 68975417) has the molecular formula C23H30F3N5O6 and a molecular weight of 529.52 g/mol. Its IUPAC name is benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carboxylate;2,2,2-trifluoroacetate
• PubChem CID: 68975417
• Molecular Formula: C23H30F3N5O6
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.21
• IUPAC Name: benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carboxylate;2,2,2-trifluoroacetate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)c1n[nH]c2[n+]1CCN(C(=O)OCc1ccccc1)C2.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C21H29N5O4.C2HF3O2/c1-20(2,3)30-18(27)22-21(4,5)17-24-23-16-13-25(11-12-26(16)17)19(28)29-14-15-9-7-6-8-10-15;3-2(4,5)1(6)7/h6-10H,11-14H2,1-5H3,(H,22,27);(H,6,7)
• InChIKey: CJGACKCLGYRZPL-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 140.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carboxylate;2,2,2-trifluoroacetate?

The IUPAC name of benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carboxylate;2,2,2-trifluoroacetate (CID 68975417) is benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carboxylate;2,2,2-trifluoroacetate.

What is the SMILES notation for benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carboxylate;2,2,2-trifluoroacetate?

The canonical SMILES for benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carboxylate;2,2,2-trifluoroacetate is CC(C)(C)OC(=O)NC(C)(C)c1n[nH]c2[n+]1CCN(C(=O)OCc1ccccc1)C2.O=C([O-])C(F)(F)F.

What is the InChIKey of benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carboxylate;2,2,2-trifluoroacetate?

The InChIKey is CJGACKCLGYRZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4.C2HF3O2/c1-20(2,3)30-18(27)22-21(4,5)17-24-23-16-13-25(11-12-26(16)17)19(28)29-14-15-9-7-6-8-10-15;3-2(4,5)1(6)7/h6-10H,11-14H2,1-5H3,(H,22,27);(H,6,7).

What are the key properties of benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carboxylate;2,2,2-trifluoroacetate?

benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 529.52 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 68975417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).