4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one

C12H19NO2 — CID 130494985

IUPAC4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one
SMILESCC(=O)CCN1CC2CC3CC2C1C3O
InChIInChI=1S/C12H19NO2/c1-7(14)2-3-13-6-9-4-8-5-10(9)11(13)12(8)15/h8-12,15H,2-6H2,1H3
InChIKeyVFJXMLSFNOPNHY-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.67
Rot. Bonds3

About 4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one

4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one (PubChem CID 130494985) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one.

Molecular Properties

Compound Name4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one
PubChem CID130494985
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one
SMILESCC(=O)CCN1CC2CC3CC2C1C3O
InChIInChI=1S/C12H19NO2/c1-7(14)2-3-13-6-9-4-8-5-10(9)11(13)12(8)15/h8-12,15H,2-6H2,1H3
InChIKeyVFJXMLSFNOPNHY-UHFFFAOYSA-N
XLogP0.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one?
The IUPAC name of 4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one (CID 130494985) is 4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one.
What is the SMILES notation for 4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one?
The canonical SMILES for 4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one is CC(=O)CCN1CC2CC3CC2C1C3O.
What is the InChIKey of 4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one?
The InChIKey is VFJXMLSFNOPNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-7(14)2-3-13-6-9-4-8-5-10(9)11(13)12(8)15/h8-12,15H,2-6H2,1H3.
What are the key properties of 4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one?
4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one has a molecular weight of 209.29 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one is sourced from PubChem (CID 130494985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).