(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 2-morpholin-4-ylacetate

C13H20N2O5S — CID 170264854

IUPAC(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 2-morpholin-4-ylacetate
SMILESO=C(CN1CCOCC1)OC1C2CC3C1NS(=O)(=O)C3C2
InChIInChI=1S/C13H20N2O5S/c16-11(7-15-1-3-19-4-2-15)20-13-8-5-9-10(6-8)21(17,18)14-12(9)13/h8-10,12-14H,1-7H2
InChIKeyQHEFNSHKQZDEQO-UHFFFAOYSA-N
MW316.38 g/mol
LogP-1.06
Rot. Bonds3

About (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 2-morpholin-4-ylacetate

(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 2-morpholin-4-ylacetate (PubChem CID 170264854) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 2-morpholin-4-ylacetate.

Molecular Properties

Compound Name(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 2-morpholin-4-ylacetate
PubChem CID170264854
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 2-morpholin-4-ylacetate
SMILESO=C(CN1CCOCC1)OC1C2CC3C1NS(=O)(=O)C3C2
InChIInChI=1S/C13H20N2O5S/c16-11(7-15-1-3-19-4-2-15)20-13-8-5-9-10(6-8)21(17,18)14-12(9)13/h8-10,12-14H,1-7H2
InChIKeyQHEFNSHKQZDEQO-UHFFFAOYSA-N
XLogP-1.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 2-morpholin-4-ylacetate?
The IUPAC name of (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 2-morpholin-4-ylacetate (CID 170264854) is (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 2-morpholin-4-ylacetate.
What is the SMILES notation for (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 2-morpholin-4-ylacetate?
The canonical SMILES for (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 2-morpholin-4-ylacetate is O=C(CN1CCOCC1)OC1C2CC3C1NS(=O)(=O)C3C2.
What is the InChIKey of (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 2-morpholin-4-ylacetate?
The InChIKey is QHEFNSHKQZDEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c16-11(7-15-1-3-19-4-2-15)20-13-8-5-9-10(6-8)21(17,18)14-12(9)13/h8-10,12-14H,1-7H2.
What are the key properties of (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 2-morpholin-4-ylacetate?
(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 2-morpholin-4-ylacetate has a molecular weight of 316.38 g/mol, XLogP of -1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 2-morpholin-4-ylacetate is sourced from PubChem (CID 170264854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).