methyl 4-(2-morpholin-4-yl-2-oxoacetyl)-5-oxothiomorpholine-3-carboxylate

C12H16N2O6S — CID 58498593

IUPACmethyl 4-(2-morpholin-4-yl-2-oxoacetyl)-5-oxothiomorpholine-3-carboxylate
SMILESCOC(=O)C1CSCC(=O)N1C(=O)C(=O)N1CCOCC1
InChIInChI=1S/C12H16N2O6S/c1-19-12(18)8-6-21-7-9(15)14(8)11(17)10(16)13-2-4-20-5-3-13/h8H,2-7H2,1H3
InChIKeyBOZXYHZTVOSVBW-UHFFFAOYSA-N
MW316.34 g/mol
LogP-1.51
Rot. Bonds1

About methyl 4-(2-morpholin-4-yl-2-oxoacetyl)-5-oxothiomorpholine-3-carboxylate

methyl 4-(2-morpholin-4-yl-2-oxoacetyl)-5-oxothiomorpholine-3-carboxylate (PubChem CID 58498593) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 4-(2-morpholin-4-yl-2-oxoacetyl)-5-oxothiomorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-morpholin-4-yl-2-oxoacetyl)-5-oxothiomorpholine-3-carboxylate
PubChem CID58498593
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Namemethyl 4-(2-morpholin-4-yl-2-oxoacetyl)-5-oxothiomorpholine-3-carboxylate
SMILESCOC(=O)C1CSCC(=O)N1C(=O)C(=O)N1CCOCC1
InChIInChI=1S/C12H16N2O6S/c1-19-12(18)8-6-21-7-9(15)14(8)11(17)10(16)13-2-4-20-5-3-13/h8H,2-7H2,1H3
InChIKeyBOZXYHZTVOSVBW-UHFFFAOYSA-N
XLogP-1.51
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-1.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-morpholin-4-yl-2-oxoacetyl)-5-oxothiomorpholine-3-carboxylate?
The IUPAC name of methyl 4-(2-morpholin-4-yl-2-oxoacetyl)-5-oxothiomorpholine-3-carboxylate (CID 58498593) is methyl 4-(2-morpholin-4-yl-2-oxoacetyl)-5-oxothiomorpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-morpholin-4-yl-2-oxoacetyl)-5-oxothiomorpholine-3-carboxylate?
The canonical SMILES for methyl 4-(2-morpholin-4-yl-2-oxoacetyl)-5-oxothiomorpholine-3-carboxylate is COC(=O)C1CSCC(=O)N1C(=O)C(=O)N1CCOCC1.
What is the InChIKey of methyl 4-(2-morpholin-4-yl-2-oxoacetyl)-5-oxothiomorpholine-3-carboxylate?
The InChIKey is BOZXYHZTVOSVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-19-12(18)8-6-21-7-9(15)14(8)11(17)10(16)13-2-4-20-5-3-13/h8H,2-7H2,1H3.
What are the key properties of methyl 4-(2-morpholin-4-yl-2-oxoacetyl)-5-oxothiomorpholine-3-carboxylate?
methyl 4-(2-morpholin-4-yl-2-oxoacetyl)-5-oxothiomorpholine-3-carboxylate has a molecular weight of 316.34 g/mol, XLogP of -1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-morpholin-4-yl-2-oxoacetyl)-5-oxothiomorpholine-3-carboxylate is sourced from PubChem (CID 58498593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).