2-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one

C12H20N2O — CID 54415634

IUPAC2-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)C1CN1CCCC1
InChIInChI=1S/C12H20N2O/c15-12-10-3-7-14(8-4-10)11(12)9-13-5-1-2-6-13/h10-11H,1-9H2
InChIKeyVXEXATLPMSJKLU-UHFFFAOYSA-N
MW208.30 g/mol
LogP0.75
Rot. Bonds2

About 2-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one

2-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 54415634) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID54415634
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name2-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)C1CN1CCCC1
InChIInChI=1S/C12H20N2O/c15-12-10-3-7-14(8-4-10)11(12)9-13-5-1-2-6-13/h10-11H,1-9H2
InChIKeyVXEXATLPMSJKLU-UHFFFAOYSA-N
XLogP0.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclohexylmethyl)-1-azabicyclo[2.2.2]octan-3-one
CID 67924238
2-[[2-oxo-1-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopentyl]methyl]-1-azabicyclo[2.2.2]octan-3-one
CID 12758294
(1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one
CID 98112978
2-[(7-aminotriazolo[4,5-d]pyrimidin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one
CID 138684252
2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]cyclopentan-1-one
CID 63009114
2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one
CID 101012908
2-[(6-methoxy-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-one
CID 86050913
(1S,2S,6R,7R)-9-(piperidin-1-ylmethyl)tricyclo[5.2.1.02,6]decan-8-one
CID 3056028
(1R,2R,5S)-2-pyrrolidin-1-ylbicyclo[3.2.1]octan-8-one
CID 6554736
2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione;hydrochloride
CID 12758300
2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]cyclohexan-1-ol
CID 63009475
2-(3-methylpent-2-en-4-ynyl)-1-azabicyclo[2.2.1]heptan-3-one
CID 57025642

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one (CID 54415634) is 2-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one is O=C1C2CCN(CC2)C1CN1CCCC1.
What is the InChIKey of 2-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is VXEXATLPMSJKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c15-12-10-3-7-14(8-4-10)11(12)9-13-5-1-2-6-13/h10-11H,1-9H2.
What are the key properties of 2-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one?
2-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 208.30 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 54415634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).