(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate

C15H22NO4+ — CID 168743912

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate
SMILESO=C(C[NH+]1CCCCC1)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C15H21NO4/c17-12(8-16-4-2-1-3-5-16)19-13-9-6-10-11(7-9)15(18)20-14(10)13/h9-11,13-14H,1-8H2/p+1
InChIKeyLCBQIRHGTLJSDG-UHFFFAOYSA-O
MW280.34 g/mol
LogP-0.45
Rot. Bonds3

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate (PubChem CID 168743912) has the molecular formula C15H22NO4+ and a molecular weight of 280.34 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate
PubChem CID168743912
Molecular FormulaC15H22NO4+
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate
SMILESO=C(C[NH+]1CCCCC1)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C15H21NO4/c17-12(8-16-4-2-1-3-5-16)19-13-9-6-10-11(7-9)15(18)20-14(10)13/h9-11,13-14H,1-8H2/p+1
InChIKeyLCBQIRHGTLJSDG-UHFFFAOYSA-O
XLogP-0.45
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate with MolForge

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Related Compounds

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate
CID 170264720
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-piperidin-1-ylpropanoate
CID 170264732
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate
CID 58186168
1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid
CID 88573674
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 89057962
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate
CID 163550920
2-(2-oxopropoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 167571291
1,4-dioxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]butane-2-sulfonic acid
CID 155243464
2-(silylmethoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 123804126

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate (CID 168743912) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate is O=C(C[NH+]1CCCCC1)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate?
The InChIKey is LCBQIRHGTLJSDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO4/c17-12(8-16-4-2-1-3-5-16)19-13-9-6-10-11(7-9)15(18)20-14(10)13/h9-11,13-14H,1-8H2/p+1.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate has a molecular weight of 280.34 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate is sourced from PubChem (CID 168743912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).