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

C8H14N2O — CID 172691331

IUPAC1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]propan-1-one
SMILESCCC(=O)[C@]12CN[C@H](CN1)C2
InChIInChI=1S/C8H14N2O/c1-2-7(11)8-3-6(4-10-8)9-5-8/h6,9-10H,2-5H2,1H3/t6-,8-/m0/s1
InChIKeyBSIIQVUDKOYAHL-XPUUQOCRSA-N
MW154.21 g/mol
LogP-0.33
Rot. Bonds2

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

1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]propan-1-one (PubChem CID 172691331) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]propan-1-one
PubChem CID172691331
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]propan-1-one
SMILESCCC(=O)[C@]12CN[C@H](CN1)C2
InChIInChI=1S/C8H14N2O/c1-2-7(11)8-3-6(4-10-8)9-5-8/h6,9-10H,2-5H2,1H3/t6-,8-/m0/s1
InChIKeyBSIIQVUDKOYAHL-XPUUQOCRSA-N
XLogP-0.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]propan-1-one?
The IUPAC name of 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]propan-1-one (CID 172691331) is 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]propan-1-one.
What is the SMILES notation for 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]propan-1-one?
The canonical SMILES for 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]propan-1-one is CCC(=O)[C@]12CN[C@H](CN1)C2.
What is the InChIKey of 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]propan-1-one?
The InChIKey is BSIIQVUDKOYAHL-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H14N2O/c1-2-7(11)8-3-6(4-10-8)9-5-8/h6,9-10H,2-5H2,1H3/t6-,8-/m0/s1.
What are the key properties of 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]propan-1-one?
1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]propan-1-one has a molecular weight of 154.21 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-1-yl]propan-1-one is sourced from PubChem (CID 172691331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).