1-(6-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

C13H21NO2 — CID 118073202

IUPAC1-(6-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCCCC(=O)N1C2CC3CC1CC(C2)C3O
InChIInChI=1S/C13H21NO2/c1-2-3-12(15)14-10-4-8-5-11(14)7-9(6-10)13(8)16/h8-11,13,16H,2-7H2,1H3
InChIKeyACMFWXNKHOKIHR-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.55
Rot. Bonds2

About 1-(6-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

1-(6-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (PubChem CID 118073202) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(6-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(6-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
PubChem CID118073202
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-(6-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCCCC(=O)N1C2CC3CC1CC(C2)C3O
InChIInChI=1S/C13H21NO2/c1-2-3-12(15)14-10-4-8-5-11(14)7-9(6-10)13(8)16/h8-11,13,16H,2-7H2,1H3
InChIKeyACMFWXNKHOKIHR-UHFFFAOYSA-N
XLogP1.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The IUPAC name of 1-(6-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (CID 118073202) is 1-(6-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.
What is the SMILES notation for 1-(6-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The canonical SMILES for 1-(6-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is CCCC(=O)N1C2CC3CC1CC(C2)C3O.
What is the InChIKey of 1-(6-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The InChIKey is ACMFWXNKHOKIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-12(15)14-10-4-8-5-11(14)7-9(6-10)13(8)16/h8-11,13,16H,2-7H2,1H3.
What are the key properties of 1-(6-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
1-(6-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one has a molecular weight of 223.32 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is sourced from PubChem (CID 118073202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).