1-(6-propan-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)butan-1-one

C13H23NO — CID 166140429

IUPAC1-(6-propan-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)butan-1-one
SMILESCCCC(=O)N1CCC2(C(C)C)CC2C1
InChIInChI=1S/C13H23NO/c1-4-5-12(15)14-7-6-13(10(2)3)8-11(13)9-14/h10-11H,4-9H2,1-3H3
InChIKeyQJACDOYPEGFDBH-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.68
Rot. Bonds3

About 1-(6-propan-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)butan-1-one

1-(6-propan-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)butan-1-one (PubChem CID 166140429) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-(6-propan-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(6-propan-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)butan-1-one
PubChem CID166140429
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-(6-propan-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)butan-1-one
SMILESCCCC(=O)N1CCC2(C(C)C)CC2C1
InChIInChI=1S/C13H23NO/c1-4-5-12(15)14-7-6-13(10(2)3)8-11(13)9-14/h10-11H,4-9H2,1-3H3
InChIKeyQJACDOYPEGFDBH-UHFFFAOYSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(6-propan-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)butan-1-one?
The IUPAC name of 1-(6-propan-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)butan-1-one (CID 166140429) is 1-(6-propan-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)butan-1-one.
What is the SMILES notation for 1-(6-propan-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)butan-1-one?
The canonical SMILES for 1-(6-propan-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)butan-1-one is CCCC(=O)N1CCC2(C(C)C)CC2C1.
What is the InChIKey of 1-(6-propan-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)butan-1-one?
The InChIKey is QJACDOYPEGFDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-5-12(15)14-7-6-13(10(2)3)8-11(13)9-14/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-(6-propan-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)butan-1-one?
1-(6-propan-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)butan-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-propan-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)butan-1-one is sourced from PubChem (CID 166140429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).