4-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butan-2-one

C11H19NO — CID 130610067

IUPAC4-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butan-2-one
SMILESCC(=O)CCN1C[C@H]2CCCC[C@H]21
InChIInChI=1S/C11H19NO/c1-9(13)6-7-12-8-10-4-2-3-5-11(10)12/h10-11H,2-8H2,1H3/t10-,11-/m1/s1
InChIKeyTYPYWLMWYDUWLS-GHMZBOCLSA-N
MW181.28 g/mol
LogP1.84
Rot. Bonds3

About 4-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butan-2-one

4-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butan-2-one (PubChem CID 130610067) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 4-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butan-2-one.

Molecular Properties

Compound Name4-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butan-2-one
PubChem CID130610067
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name4-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butan-2-one
SMILESCC(=O)CCN1C[C@H]2CCCC[C@H]21
InChIInChI=1S/C11H19NO/c1-9(13)6-7-12-8-10-4-2-3-5-11(10)12/h10-11H,2-8H2,1H3/t10-,11-/m1/s1
InChIKeyTYPYWLMWYDUWLS-GHMZBOCLSA-N
XLogP1.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butan-2-one?
The IUPAC name of 4-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butan-2-one (CID 130610067) is 4-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butan-2-one.
What is the SMILES notation for 4-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butan-2-one?
The canonical SMILES for 4-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butan-2-one is CC(=O)CCN1C[C@H]2CCCC[C@H]21.
What is the InChIKey of 4-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butan-2-one?
The InChIKey is TYPYWLMWYDUWLS-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H19NO/c1-9(13)6-7-12-8-10-4-2-3-5-11(10)12/h10-11H,2-8H2,1H3/t10-,11-/m1/s1.
What are the key properties of 4-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butan-2-one?
4-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butan-2-one has a molecular weight of 181.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butan-2-one is sourced from PubChem (CID 130610067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).