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

C8H11FN2O — CID 166150514

IUPAC1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1C[C@@H]2C[C@H]1CN2
InChIInChI=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
InChIKeyYWAYMBWRIWOPME-BQBZGAKWSA-N
MW170.19 g/mol
LogP0.04
Rot. Bonds1

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 Name1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one
PubChem CID166150514
Molecular FormulaC8H11FN2O
Molecular Weight170.19 g/mol
Exact Mass170.09
IUPAC Name1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1C[C@@H]2C[C@H]1CN2
InChIInChI=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
InChIKeyYWAYMBWRIWOPME-BQBZGAKWSA-N
XLogP0.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).