1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one

C11H20N2O2 — CID 81483633

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C11H20N2O2/c1-15-7-5-11(14)13-6-4-9-2-3-10(8-13)12-9/h9-10,12H,2-8H2,1H3
InChIKeyBSNLLHHDXXLERJ-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.38
Rot. Bonds3

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one (PubChem CID 81483633) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one
PubChem CID81483633
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C11H20N2O2/c1-15-7-5-11(14)13-6-4-9-2-3-10(8-13)12-9/h9-10,12H,2-8H2,1H3
InChIKeyBSNLLHHDXXLERJ-UHFFFAOYSA-N
XLogP0.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one
CID 81483444
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one
CID 113284794
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one
CID 119636122
1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63030606
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride
CID 119637948
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methoxyethyl)cyclopentyl]methanone
CID 119638958
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 119635537
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride
CID 119635204
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methoxyethyl)cyclobutyl]methanone;hydrochloride
CID 119638368
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 119636094
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 119639328
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119636236

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one (CID 81483633) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one is COCCC(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one?
The InChIKey is BSNLLHHDXXLERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-15-7-5-11(14)13-6-4-9-2-3-10(8-13)12-9/h9-10,12H,2-8H2,1H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one has a molecular weight of 212.29 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one is sourced from PubChem (CID 81483633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).