[(1R,4R,6S)-3-pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate

C14H16N2O3 — CID 23631740

IUPAC[(1R,4R,6S)-3-pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H]2C=C[C@H]1ON2c1ccccn1
InChIInChI=1S/C14H16N2O3/c1-10(17)18-9-11-8-12-5-6-13(11)19-16(12)14-4-2-3-7-15-14/h2-7,11-13H,8-9H2,1H3/t11-,12-,13+/m0/s1
InChIKeyWLYCNEKZAQLYDL-RWMBFGLXSA-N
MW260.29 g/mol
LogP1.71
Rot. Bonds3

About [(1R,4R,6S)-3-pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate

[(1R,4R,6S)-3-pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate (PubChem CID 23631740) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is [(1R,4R,6S)-3-pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4R,6S)-3-pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate
PubChem CID23631740
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name[(1R,4R,6S)-3-pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H]2C=C[C@H]1ON2c1ccccn1
InChIInChI=1S/C14H16N2O3/c1-10(17)18-9-11-8-12-5-6-13(11)19-16(12)14-4-2-3-7-15-14/h2-7,11-13H,8-9H2,1H3/t11-,12-,13+/m0/s1
InChIKeyWLYCNEKZAQLYDL-RWMBFGLXSA-N
XLogP1.71
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,4R,6S)-3-pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6S)-3-pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate?
The IUPAC name of [(1R,4R,6S)-3-pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate (CID 23631740) is [(1R,4R,6S)-3-pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate.
What is the SMILES notation for [(1R,4R,6S)-3-pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate?
The canonical SMILES for [(1R,4R,6S)-3-pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H]2C=C[C@H]1ON2c1ccccn1.
What is the InChIKey of [(1R,4R,6S)-3-pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate?
The InChIKey is WLYCNEKZAQLYDL-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10(17)18-9-11-8-12-5-6-13(11)19-16(12)14-4-2-3-7-15-14/h2-7,11-13H,8-9H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of [(1R,4R,6S)-3-pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate?
[(1R,4R,6S)-3-pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate has a molecular weight of 260.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,6S)-3-pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate is sourced from PubChem (CID 23631740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).