(E)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-pyridin-3-ylprop-2-en-1-one

C13H14N2O2 — CID 122162081

IUPAC(E)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)N1CC2CC1CO2
InChIInChI=1S/C13H14N2O2/c16-13(4-3-10-2-1-5-14-7-10)15-8-12-6-11(15)9-17-12/h1-5,7,11-12H,6,8-9H2/b4-3+
InChIKeyAXEKTJKRXWEKAN-ONEGZZNKSA-N
MW230.27 g/mol
LogP1.09
Rot. Bonds2

About (E)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-pyridin-3-ylprop-2-en-1-one

(E)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 122162081) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (E)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-pyridin-3-ylprop-2-en-1-one
PubChem CID122162081
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(E)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)N1CC2CC1CO2
InChIInChI=1S/C13H14N2O2/c16-13(4-3-10-2-1-5-14-7-10)15-8-12-6-11(15)9-17-12/h1-5,7,11-12H,6,8-9H2/b4-3+
InChIKeyAXEKTJKRXWEKAN-ONEGZZNKSA-N
XLogP1.09
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 81218755
1-(3-methyl-2-phenylazetidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 71993670
(2S,4R)-4-hydroxy-1-(3-pyridin-3-ylprop-2-enoyl)pyrrolidine-2-carboxylic acid
CID 78952447
(3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid
CID 124513568
2-methyl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 106741747
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 61411290
methyl 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate
CID 115670093
(E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 95380663
(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 75407811
2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholin-2-yl]acetic acid
CID 66420956
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 103900724
(1R,4R)-5-pyridin-3-yl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 175860309

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-pyridin-3-ylprop-2-en-1-one (CID 122162081) is (E)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1cccnc1)N1CC2CC1CO2.
What is the InChIKey of (E)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is AXEKTJKRXWEKAN-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-13(4-3-10-2-1-5-14-7-10)15-8-12-6-11(15)9-17-12/h1-5,7,11-12H,6,8-9H2/b4-3+.
What are the key properties of (E)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 230.27 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 122162081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).