1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one

C₈H₁₁FN₂O — CID 166150514

About 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one

1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one (PubChem CID 166150514) has the molecular formula C₈H₁₁FN₂O and a molecular weight of 170.19 g/mol. Its IUPAC name is 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 166150514
• Molecular Formula: C₈H₁₁FN₂O
• Molecular Weight: 170.19 g/mol
• Exact Mass: 170.09
• IUPAC Name: 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C8H11FN2O/c1-5(9)8(12)11-4-6-2-7(11)3-10-6/h6-7,10H,1-4H2/t6-,7-/m0/s1
• InChIKey: YWAYMBWRIWOPME-BQBZGAKWSA-N
• XLogP: 0.04
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	170.19
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one (CID 166150514) is 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1C[C@@H]2C[C@H]1CN2.

What is the InChIKey of 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is YWAYMBWRIWOPME-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H11FN2O/c1-5(9)8(12)11-4-6-2-7(11)3-10-6/h6-7,10H,1-4H2/t6-,7-/m0/s1.

What are the key properties of 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one?

1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 170.19 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 166150514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166150514 — identifiers, structure, computed properties (public domain)

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