(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate

C16H24NO5+ — CID 168744069

IUPAC(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate
SMILESO=C(C[NH+]1CCOCC1)OC12CC3CC(C1)OC(=O)C(C3)C2
InChIInChI=1S/C16H23NO5/c18-14(10-17-1-3-20-4-2-17)22-16-7-11-5-12(8-16)15(19)21-13(6-11)9-16/h11-13H,1-10H2/p+1
InChIKeyKAZNFDJISKOCJQ-UHFFFAOYSA-O
MW310.37 g/mol
LogP-0.68
Rot. Bonds3

About (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate

(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate (PubChem CID 168744069) has the molecular formula C16H24NO5+ and a molecular weight of 310.37 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate
PubChem CID168744069
Molecular FormulaC16H24NO5+
Molecular Weight310.37 g/mol
Exact Mass310.16
IUPAC Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate
SMILESO=C(C[NH+]1CCOCC1)OC12CC3CC(C1)OC(=O)C(C3)C2
InChIInChI=1S/C16H23NO5/c18-14(10-17-1-3-20-4-2-17)22-16-7-11-5-12(8-16)15(19)21-13(6-11)9-16/h11-13H,1-10H2/p+1
InChIKeyKAZNFDJISKOCJQ-UHFFFAOYSA-O
XLogP-0.68
TPSA66.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate (CID 168744069) is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate is O=C(C[NH+]1CCOCC1)OC12CC3CC(C1)OC(=O)C(C3)C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate?
The InChIKey is KAZNFDJISKOCJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23NO5/c18-14(10-17-1-3-20-4-2-17)22-16-7-11-5-12(8-16)15(19)21-13(6-11)9-16/h11-13H,1-10H2/p+1.
What are the key properties of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate?
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate has a molecular weight of 310.37 g/mol, XLogP of -0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate is sourced from PubChem (CID 168744069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).