(3-methyl-6-oxooxan-3-yl) 2-morpholin-4-ium-4-ylacetate

C12H20NO5+ — CID 168743955

IUPAC(3-methyl-6-oxooxan-3-yl) 2-morpholin-4-ium-4-ylacetate
SMILESCC1(OC(=O)C[NH+]2CCOCC2)CCC(=O)OC1
InChIInChI=1S/C12H19NO5/c1-12(3-2-10(14)17-9-12)18-11(15)8-13-4-6-16-7-5-13/h2-9H2,1H3/p+1
InChIKeyDCHIECZNHJARQK-UHFFFAOYSA-O
MW258.29 g/mol
LogP-1.46
Rot. Bonds3

About (3-methyl-6-oxooxan-3-yl) 2-morpholin-4-ium-4-ylacetate

(3-methyl-6-oxooxan-3-yl) 2-morpholin-4-ium-4-ylacetate (PubChem CID 168743955) has the molecular formula C12H20NO5+ and a molecular weight of 258.29 g/mol. Its IUPAC name is (3-methyl-6-oxooxan-3-yl) 2-morpholin-4-ium-4-ylacetate.

Molecular Properties

Compound Name(3-methyl-6-oxooxan-3-yl) 2-morpholin-4-ium-4-ylacetate
PubChem CID168743955
Molecular FormulaC12H20NO5+
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name(3-methyl-6-oxooxan-3-yl) 2-morpholin-4-ium-4-ylacetate
SMILESCC1(OC(=O)C[NH+]2CCOCC2)CCC(=O)OC1
InChIInChI=1S/C12H19NO5/c1-12(3-2-10(14)17-9-12)18-11(15)8-13-4-6-16-7-5-13/h2-9H2,1H3/p+1
InChIKeyDCHIECZNHJARQK-UHFFFAOYSA-O
XLogP-1.46
TPSA66.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-6-oxooxan-3-yl) 2-morpholin-4-ium-4-ylacetate?
The IUPAC name of (3-methyl-6-oxooxan-3-yl) 2-morpholin-4-ium-4-ylacetate (CID 168743955) is (3-methyl-6-oxooxan-3-yl) 2-morpholin-4-ium-4-ylacetate.
What is the SMILES notation for (3-methyl-6-oxooxan-3-yl) 2-morpholin-4-ium-4-ylacetate?
The canonical SMILES for (3-methyl-6-oxooxan-3-yl) 2-morpholin-4-ium-4-ylacetate is CC1(OC(=O)C[NH+]2CCOCC2)CCC(=O)OC1.
What is the InChIKey of (3-methyl-6-oxooxan-3-yl) 2-morpholin-4-ium-4-ylacetate?
The InChIKey is DCHIECZNHJARQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19NO5/c1-12(3-2-10(14)17-9-12)18-11(15)8-13-4-6-16-7-5-13/h2-9H2,1H3/p+1.
What are the key properties of (3-methyl-6-oxooxan-3-yl) 2-morpholin-4-ium-4-ylacetate?
(3-methyl-6-oxooxan-3-yl) 2-morpholin-4-ium-4-ylacetate has a molecular weight of 258.29 g/mol, XLogP of -1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-6-oxooxan-3-yl) 2-morpholin-4-ium-4-ylacetate is sourced from PubChem (CID 168743955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).