1-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2-fluoroethanone

C8H13FN2O — CID 88652462

IUPAC1-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2-fluoroethanone
SMILESO=C(CF)C12CCC(CNC1)N2
InChIInChI=1S/C8H13FN2O/c9-3-7(12)8-2-1-6(11-8)4-10-5-8/h6,10-11H,1-5H2
InChIKeyZYDRVDDVWHWMHK-UHFFFAOYSA-N
MW172.20 g/mol
LogP-0.38
Rot. Bonds2

About 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2-fluoroethanone

1-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2-fluoroethanone (PubChem CID 88652462) has the molecular formula C8H13FN2O and a molecular weight of 172.20 g/mol. Its IUPAC name is 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2-fluoroethanone.

Molecular Properties

Compound Name1-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2-fluoroethanone
PubChem CID88652462
Molecular FormulaC8H13FN2O
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC Name1-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2-fluoroethanone
SMILESO=C(CF)C12CCC(CNC1)N2
InChIInChI=1S/C8H13FN2O/c9-3-7(12)8-2-1-6(11-8)4-10-5-8/h6,10-11H,1-5H2
InChIKeyZYDRVDDVWHWMHK-UHFFFAOYSA-N
XLogP-0.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,8-diazabicyclo[3.2.1]octan-1-yl)ethanone
CID 22906914
(1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid
CID 102086861
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-1-yl)-2-piperidin-3-ylethanone
CID 69154334
(1S,5R)-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173085289
1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 175794902
7-azabicyclo[2.2.1]heptan-1-yl(phenyl)methanone
CID 67284977
2-(2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl)acetic acid
CID 18335043
tert-butyl 3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 70815209
3-fluoro-N-pyrrolidin-3-ylpyrrolidine-3-carboxamide
CID 130637858
8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylic acid
CID 130002685
3-fluoro-N-pyrrolidin-3-ylpyrrolidine-3-carboxamide;hydrochloride
CID 130637857
1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 134691706

Frequently Asked Questions

What is the IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2-fluoroethanone?
The IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2-fluoroethanone (CID 88652462) is 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2-fluoroethanone.
What is the SMILES notation for 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2-fluoroethanone?
The canonical SMILES for 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2-fluoroethanone is O=C(CF)C12CCC(CNC1)N2.
What is the InChIKey of 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2-fluoroethanone?
The InChIKey is ZYDRVDDVWHWMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2O/c9-3-7(12)8-2-1-6(11-8)4-10-5-8/h6,10-11H,1-5H2.
What are the key properties of 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2-fluoroethanone?
1-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2-fluoroethanone has a molecular weight of 172.20 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2-fluoroethanone is sourced from PubChem (CID 88652462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).