3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-fluorocyclopropyl]methanone

C9H13FN2O — CID 53242107

IUPAC3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-fluorocyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIInChI=1S/C9H13FN2O/c10-8-2-7(8)9(13)12-3-5-1-6(4-12)11-5/h5-8,11H,1-4H2/t5?,6?,7-,8-/m1/s1
InChIKeyAQYPBNGIIYVIBQ-DWYQZRHDSA-N
MW184.21 g/mol
LogP-0.08
Rot. Bonds1

About 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-fluorocyclopropyl]methanone

3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-fluorocyclopropyl]methanone (PubChem CID 53242107) has the molecular formula C9H13FN2O and a molecular weight of 184.21 g/mol. Its IUPAC name is 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-fluorocyclopropyl]methanone.

Molecular Properties

Compound Name3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-fluorocyclopropyl]methanone
PubChem CID53242107
Molecular FormulaC9H13FN2O
Molecular Weight184.21 g/mol
Exact Mass184.10
IUPAC Name3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-fluorocyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIInChI=1S/C9H13FN2O/c10-8-2-7(8)9(13)12-3-5-1-6(4-12)11-5/h5-8,11H,1-4H2/t5?,6?,7-,8-/m1/s1
InChIKeyAQYPBNGIIYVIBQ-DWYQZRHDSA-N
XLogP-0.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-fluorocyclopropyl]methanone?
The IUPAC name of 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-fluorocyclopropyl]methanone (CID 53242107) is 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-fluorocyclopropyl]methanone.
What is the SMILES notation for 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-fluorocyclopropyl]methanone?
The canonical SMILES for 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-fluorocyclopropyl]methanone is O=C([C@@H]1C[C@H]1F)N1CC2CC(C1)N2.
What is the InChIKey of 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-fluorocyclopropyl]methanone?
The InChIKey is AQYPBNGIIYVIBQ-DWYQZRHDSA-N. The full InChI is InChI=1S/C9H13FN2O/c10-8-2-7(8)9(13)12-3-5-1-6(4-12)11-5/h5-8,11H,1-4H2/t5?,6?,7-,8-/m1/s1.
What are the key properties of 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-fluorocyclopropyl]methanone?
3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-fluorocyclopropyl]methanone has a molecular weight of 184.21 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-fluorocyclopropyl]methanone is sourced from PubChem (CID 53242107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).