[(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone

C16H20N2O3 — CID 98811903

IUPAC[(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone
SMILESC=CCO[C@@H]1[C@H]2CC[C@H]1OCCN2C(=O)c1cccnc1
InChIInChI=1S/C16H20N2O3/c1-2-9-21-15-13-5-6-14(15)20-10-8-18(13)16(19)12-4-3-7-17-11-12/h2-4,7,11,13-15H,1,5-6,8-10H2/t13-,14-,15-/m1/s1
InChIKeyUKZRNESLTSVCLZ-RBSFLKMASA-N
MW288.35 g/mol
LogP1.66
Rot. Bonds4

About [(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone

[(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone (PubChem CID 98811903) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is [(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone
PubChem CID98811903
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name[(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone
SMILESC=CCO[C@@H]1[C@H]2CC[C@H]1OCCN2C(=O)c1cccnc1
InChIInChI=1S/C16H20N2O3/c1-2-9-21-15-13-5-6-14(15)20-10-8-18(13)16(19)12-4-3-7-17-11-12/h2-4,7,11,13-15H,1,5-6,8-10H2/t13-,14-,15-/m1/s1
InChIKeyUKZRNESLTSVCLZ-RBSFLKMASA-N
XLogP1.66
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

(9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-pyridin-4-ylmethanone
CID 131659015
[(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyrazin-2-ylmethanone
CID 98811911
furan-2-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131648889
3-phenyl-1-(9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)propan-1-one
CID 131641526
3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one
CID 98811924
1-benzothiophen-2-yl-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811972
[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 97365975
[(4aS,8aS)-6-(furan-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 98895158
[9-(cyclopropylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyrazin-2-ylmethanone
CID 131641347
oxan-4-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131662729
(2-fluoro-4-pyridinyl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 171696396
(5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98812187

Frequently Asked Questions

What is the IUPAC name of [(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone (CID 98811903) is [(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone is C=CCO[C@@H]1[C@H]2CC[C@H]1OCCN2C(=O)c1cccnc1.
What is the InChIKey of [(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone?
The InChIKey is UKZRNESLTSVCLZ-RBSFLKMASA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-9-21-15-13-5-6-14(15)20-10-8-18(13)16(19)12-4-3-7-17-11-12/h2-4,7,11,13-15H,1,5-6,8-10H2/t13-,14-,15-/m1/s1.
What are the key properties of [(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone?
[(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone has a molecular weight of 288.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 98811903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).