1-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-3-fluoropropan-1-one

C9H15FN2O — CID 58488089

IUPAC1-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-3-fluoropropan-1-one
SMILESO=C(CCF)N1C[C@H]2CNC[C@@H]1C2
InChIInChI=1S/C9H15FN2O/c10-2-1-9(13)12-6-7-3-8(12)5-11-4-7/h7-8,11H,1-6H2/t7-,8+/m1/s1
InChIKeyYLZXEXHQNAVZHW-SFYZADRCSA-N
MW186.23 g/mol
LogP0.17
Rot. Bonds2

About 1-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-3-fluoropropan-1-one

1-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-3-fluoropropan-1-one (PubChem CID 58488089) has the molecular formula C9H15FN2O and a molecular weight of 186.23 g/mol. Its IUPAC name is 1-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-3-fluoropropan-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-3-fluoropropan-1-one
PubChem CID58488089
Molecular FormulaC9H15FN2O
Molecular Weight186.23 g/mol
Exact Mass186.12
IUPAC Name1-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-3-fluoropropan-1-one
SMILESO=C(CCF)N1C[C@H]2CNC[C@@H]1C2
InChIInChI=1S/C9H15FN2O/c10-2-1-9(13)12-6-7-3-8(12)5-11-4-7/h7-8,11H,1-6H2/t7-,8+/m1/s1
InChIKeyYLZXEXHQNAVZHW-SFYZADRCSA-N
XLogP0.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-3-fluoropropan-1-one?
The IUPAC name of 1-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-3-fluoropropan-1-one (CID 58488089) is 1-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-3-fluoropropan-1-one.
What is the SMILES notation for 1-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-3-fluoropropan-1-one?
The canonical SMILES for 1-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-3-fluoropropan-1-one is O=C(CCF)N1C[C@H]2CNC[C@@H]1C2.
What is the InChIKey of 1-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-3-fluoropropan-1-one?
The InChIKey is YLZXEXHQNAVZHW-SFYZADRCSA-N. The full InChI is InChI=1S/C9H15FN2O/c10-2-1-9(13)12-6-7-3-8(12)5-11-4-7/h7-8,11H,1-6H2/t7-,8+/m1/s1.
What are the key properties of 1-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-3-fluoropropan-1-one?
1-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-3-fluoropropan-1-one has a molecular weight of 186.23 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-3-fluoropropan-1-one is sourced from PubChem (CID 58488089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).