1-(7-azabicyclo[2.2.1]heptan-2-yl)-3-methylhexan-1-one

C13H23NO — CID 116575994

IUPAC1-(7-azabicyclo[2.2.1]heptan-2-yl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)C1CC2CCC1N2
InChIInChI=1S/C13H23NO/c1-3-4-9(2)7-13(15)11-8-10-5-6-12(11)14-10/h9-12,14H,3-8H2,1-2H3
InChIKeyIAFYIQJVTIAMFW-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.52
Rot. Bonds5

About 1-(7-azabicyclo[2.2.1]heptan-2-yl)-3-methylhexan-1-one

1-(7-azabicyclo[2.2.1]heptan-2-yl)-3-methylhexan-1-one (PubChem CID 116575994) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-2-yl)-3-methylhexan-1-one.

Molecular Properties

Compound Name1-(7-azabicyclo[2.2.1]heptan-2-yl)-3-methylhexan-1-one
PubChem CID116575994
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-2-yl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)C1CC2CCC1N2
InChIInChI=1S/C13H23NO/c1-3-4-9(2)7-13(15)11-8-10-5-6-12(11)14-10/h9-12,14H,3-8H2,1-2H3
InChIKeyIAFYIQJVTIAMFW-UHFFFAOYSA-N
XLogP2.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one
CID 116592103
N-[2-(2-hydroxyethyl)pentyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 114145522
N-(4-ethylsulfanylbutan-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 113266965
3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one
CID 114968800
methyl (1R,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 131071322
3-(2-methylpentyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 65145951
1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one
CID 105091355
5-(7-azabicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid
CID 113441124
2-methylpentyl 2-(8-azabicyclo[3.2.1]octan-3-yl)acetate
CID 103284259
methyl 7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 75525587
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 116575895
7-azabicyclo[2.2.1]heptan-2-yl-(4-ethylphenyl)methanone
CID 116576133

Frequently Asked Questions

What is the IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-2-yl)-3-methylhexan-1-one?
The IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-2-yl)-3-methylhexan-1-one (CID 116575994) is 1-(7-azabicyclo[2.2.1]heptan-2-yl)-3-methylhexan-1-one.
What is the SMILES notation for 1-(7-azabicyclo[2.2.1]heptan-2-yl)-3-methylhexan-1-one?
The canonical SMILES for 1-(7-azabicyclo[2.2.1]heptan-2-yl)-3-methylhexan-1-one is CCCC(C)CC(=O)C1CC2CCC1N2.
What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-2-yl)-3-methylhexan-1-one?
The InChIKey is IAFYIQJVTIAMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-3-4-9(2)7-13(15)11-8-10-5-6-12(11)14-10/h9-12,14H,3-8H2,1-2H3.
What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-2-yl)-3-methylhexan-1-one?
1-(7-azabicyclo[2.2.1]heptan-2-yl)-3-methylhexan-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azabicyclo[2.2.1]heptan-2-yl)-3-methylhexan-1-one is sourced from PubChem (CID 116575994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).