(2,5-dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate

C₁₉H₂₇FN₂O₅ — CID 123303776

About (2,5-dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate (PubChem CID 123303776) has the molecular formula C₁₉H₂₇FN₂O₅ and a molecular weight of 382.43 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate
• PubChem CID: 123303776
• Molecular Formula: C₁₉H₂₇FN₂O₅
• Molecular Weight: 382.43 g/mol
• Exact Mass: 382.19
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate
• SMILES: O=C(CCCCCNC(=O)C1(F)C=CCCCCC1)On1c(O)ccc1O
• InChI: InChI=1S/C19H27FN2O5/c20-19(12-6-2-1-3-7-13-19)18(26)21-14-8-4-5-9-17(25)27-22-15(23)10-11-16(22)24/h6,10-12,23-24H,1-5,7-9,13-14H2,(H,21,26)
• InChIKey: RPYOMJBHUCLLBY-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 100.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.43
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate (CID 123303776) is (2,5-dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate is O=C(CCCCCNC(=O)C1(F)C=CCCCCC1)On1c(O)ccc1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate?

The InChIKey is RPYOMJBHUCLLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O5/c20-19(12-6-2-1-3-7-13-19)18(26)21-14-8-4-5-9-17(25)27-22-15(23)10-11-16(22)24/h6,10-12,23-24H,1-5,7-9,13-14H2,(H,21,26).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate?

(2,5-dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate has a molecular weight of 382.43 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate is sourced from PubChem (CID 123303776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123303776 — identifiers, structure, computed properties (public domain)

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