2-(3-amino-2-methylpropyl)-2-azabicyclo[2.2.2]octan-3-one

C11H20N2O — CID 131064846

IUPAC2-(3-amino-2-methylpropyl)-2-azabicyclo[2.2.2]octan-3-one
SMILESCC(CN)CN1C(=O)C2CCC1CC2
InChIInChI=1S/C11H20N2O/c1-8(6-12)7-13-10-4-2-9(3-5-10)11(13)14/h8-10H,2-7,12H2,1H3
InChIKeyWERNLRIJOHPZTR-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.98
Rot. Bonds3

About 2-(3-amino-2-methylpropyl)-2-azabicyclo[2.2.2]octan-3-one

2-(3-amino-2-methylpropyl)-2-azabicyclo[2.2.2]octan-3-one (PubChem CID 131064846) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-(3-amino-2-methylpropyl)-2-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(3-amino-2-methylpropyl)-2-azabicyclo[2.2.2]octan-3-one
PubChem CID131064846
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name2-(3-amino-2-methylpropyl)-2-azabicyclo[2.2.2]octan-3-one
SMILESCC(CN)CN1C(=O)C2CCC1CC2
InChIInChI=1S/C11H20N2O/c1-8(6-12)7-13-10-4-2-9(3-5-10)11(13)14/h8-10H,2-7,12H2,1H3
InChIKeyWERNLRIJOHPZTR-UHFFFAOYSA-N
XLogP0.98
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-azabicyclo[2.2.2]octan-2-yl)-2-methylpropan-1-amine
CID 130594961
(1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one
CID 139516955
3-(3-amino-2-methylpropyl)sulfanyl-1-cyclopentylpyrrolidine-2,5-dione
CID 66227493
3-(3-amino-2-methylpropyl)-1,3-oxazolidin-2-one
CID 43367837
5-(3-amino-2-methylpropyl)-3-cyclopropylpyrimidin-4-one
CID 83883300
2-[(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)methyl]prop-2-enoic acid
CID 130878180
3-(1-aminopropan-2-ylsulfanyl)-1-cyclopropylpyrrolidine-2,5-dione
CID 66219616
1-(3-amino-2-methylpropyl)imidazolidin-2-one
CID 62666382
2-methyl-3-(2-methylaziridin-1-yl)propan-1-amine
CID 59479573
1-[1-(3-amino-2-methylpropyl)pyrrolidin-3-yl]-3-methylurea
CID 123509031
3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine
CID 54914507
2-(3-amino-2-methylpropyl)-1,2-oxazolidin-5-one
CID 105430965

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methylpropyl)-2-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(3-amino-2-methylpropyl)-2-azabicyclo[2.2.2]octan-3-one (CID 131064846) is 2-(3-amino-2-methylpropyl)-2-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(3-amino-2-methylpropyl)-2-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(3-amino-2-methylpropyl)-2-azabicyclo[2.2.2]octan-3-one is CC(CN)CN1C(=O)C2CCC1CC2.
What is the InChIKey of 2-(3-amino-2-methylpropyl)-2-azabicyclo[2.2.2]octan-3-one?
The InChIKey is WERNLRIJOHPZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-8(6-12)7-13-10-4-2-9(3-5-10)11(13)14/h8-10H,2-7,12H2,1H3.
What are the key properties of 2-(3-amino-2-methylpropyl)-2-azabicyclo[2.2.2]octan-3-one?
2-(3-amino-2-methylpropyl)-2-azabicyclo[2.2.2]octan-3-one has a molecular weight of 196.29 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methylpropyl)-2-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 131064846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).