[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone

C13H16N2O — CID 99934532

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)[C@@H]1CN2CCC1CC2
InChIInChI=1S/C13H16N2O/c16-13(11-1-5-14-6-2-11)12-9-15-7-3-10(12)4-8-15/h1-2,5-6,10,12H,3-4,7-9H2/t12-/m1/s1
InChIKeyOCSWHYWXCCQAFC-GFCCVEGCSA-N
MW216.28 g/mol
LogP1.61
Rot. Bonds2

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone

[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone (PubChem CID 99934532) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone
PubChem CID99934532
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)[C@@H]1CN2CCC1CC2
InChIInChI=1S/C13H16N2O/c16-13(11-1-5-14-6-2-11)12-9-15-7-3-10(12)4-8-15/h1-2,5-6,10,12H,3-4,7-9H2/t12-/m1/s1
InChIKeyOCSWHYWXCCQAFC-GFCCVEGCSA-N
XLogP1.61
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone (CID 99934532) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone?
The InChIKey is OCSWHYWXCCQAFC-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16N2O/c16-13(11-1-5-14-6-2-11)12-9-15-7-3-10(12)4-8-15/h1-2,5-6,10,12H,3-4,7-9H2/t12-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone has a molecular weight of 216.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 99934532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).