[(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium

C₁₁H₂₀FN₄O₂+ — CID 123652062

About [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium

[(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium (PubChem CID 123652062) has the molecular formula C₁₁H₂₀FN₄O₂+ and a molecular weight of 259.30 g/mol. Its IUPAC name is [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium.

Molecular Properties

• Compound Name: [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium
• PubChem CID: 123652062
• Molecular Formula: C₁₁H₂₀FN₄O₂+
• Molecular Weight: 259.30 g/mol
• Exact Mass: 259.16
• IUPAC Name: [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@](F)(CN=[N+]=N)C1
• InChI: InChI=1S/C11H20FN4O2/c1-10(2,3)18-9(17)16-6-4-5-11(12,8-16)7-14-15-13/h13H,4-8H2,1-3H3/q+1/t11-/m1/s1
• InChIKey: BPRXLMTYFSQOKN-LLVKDONJSA-N
• XLogP: 2.28
• TPSA: 79.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	259.30
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium?

The IUPAC name of [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium (CID 123652062) is [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium.

What is the SMILES notation for [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium?

The canonical SMILES for [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium is CC(C)(C)OC(=O)N1CCC[C@@](F)(CN=[N+]=N)C1.

What is the InChIKey of [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium?

The InChIKey is BPRXLMTYFSQOKN-LLVKDONJSA-N. The full InChI is InChI=1S/C11H20FN4O2/c1-10(2,3)18-9(17)16-6-4-5-11(12,8-16)7-14-15-13/h13H,4-8H2,1-3H3/q+1/t11-/m1/s1.

What are the key properties of [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium?

[(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium has a molecular weight of 259.30 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium is sourced from PubChem (CID 123652062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123652062 — identifiers, structure, computed properties (public domain)

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