1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)hexan-1-one

C14H23NO2 — CID 114247546

IUPAC1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)hexan-1-one
SMILESCCCCCC(=O)N1CC2CC3CC2C1C3O
InChIInChI=1S/C14H23NO2/c1-2-3-4-5-12(16)15-8-10-6-9-7-11(10)13(15)14(9)17/h9-11,13-14,17H,2-8H2,1H3
InChIKeyVEIIPCWETCXQEN-UHFFFAOYSA-N
MW237.34 g/mol
LogP1.79
Rot. Bonds4

About 1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)hexan-1-one

1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)hexan-1-one (PubChem CID 114247546) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)hexan-1-one.

Molecular Properties

Compound Name1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)hexan-1-one
PubChem CID114247546
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)hexan-1-one
SMILESCCCCCC(=O)N1CC2CC3CC2C1C3O
InChIInChI=1S/C14H23NO2/c1-2-3-4-5-12(16)15-8-10-6-9-7-11(10)13(15)14(9)17/h9-11,13-14,17H,2-8H2,1H3
InChIKeyVEIIPCWETCXQEN-UHFFFAOYSA-N
XLogP1.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid
CID 114247377
5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-5-oxopentanoic acid
CID 114247375
N-[4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-4-oxobutyl]thiophene-3-carboxamide
CID 119037829
4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butan-2-one
CID 130494985
2-(aminomethyl)-1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-2-methylbutan-1-one
CID 114247386
1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78122778
1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 3925551
(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
CID 57258190
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one
CID 79410087
(2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol
CID 175485111
ethyl 2-[2-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)ethoxy]acetate
CID 114247494

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)hexan-1-one?
The IUPAC name of 1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)hexan-1-one (CID 114247546) is 1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)hexan-1-one.
What is the SMILES notation for 1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)hexan-1-one?
The canonical SMILES for 1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)hexan-1-one is CCCCCC(=O)N1CC2CC3CC2C1C3O.
What is the InChIKey of 1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)hexan-1-one?
The InChIKey is VEIIPCWETCXQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-2-3-4-5-12(16)15-8-10-6-9-7-11(10)13(15)14(9)17/h9-11,13-14,17H,2-8H2,1H3.
What are the key properties of 1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)hexan-1-one?
1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)hexan-1-one has a molecular weight of 237.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)hexan-1-one is sourced from PubChem (CID 114247546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).