diethyl 2-[(3R,5S)-5-methyl-2-oxomorpholin-3-yl]propanedioate

C12H19NO6 — CID 25215405

IUPACdiethyl 2-[(3R,5S)-5-methyl-2-oxomorpholin-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H]1N[C@@H](C)COC1=O
InChIInChI=1S/C12H19NO6/c1-4-17-10(14)8(11(15)18-5-2)9-12(16)19-6-7(3)13-9/h7-9,13H,4-6H2,1-3H3/t7-,9+/m0/s1
InChIKeyRWENKRZSSPNNBV-IONNQARKSA-N
MW273.28 g/mol
LogP-0.37
Rot. Bonds5

About diethyl 2-[(3R,5S)-5-methyl-2-oxomorpholin-3-yl]propanedioate

diethyl 2-[(3R,5S)-5-methyl-2-oxomorpholin-3-yl]propanedioate (PubChem CID 25215405) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is diethyl 2-[(3R,5S)-5-methyl-2-oxomorpholin-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3R,5S)-5-methyl-2-oxomorpholin-3-yl]propanedioate
PubChem CID25215405
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namediethyl 2-[(3R,5S)-5-methyl-2-oxomorpholin-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H]1N[C@@H](C)COC1=O
InChIInChI=1S/C12H19NO6/c1-4-17-10(14)8(11(15)18-5-2)9-12(16)19-6-7(3)13-9/h7-9,13H,4-6H2,1-3H3/t7-,9+/m0/s1
InChIKeyRWENKRZSSPNNBV-IONNQARKSA-N
XLogP-0.37
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3R,5S)-5-methyl-2-oxomorpholin-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(3R,5S)-5-methyl-2-oxomorpholin-3-yl]propanedioate (CID 25215405) is diethyl 2-[(3R,5S)-5-methyl-2-oxomorpholin-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(3R,5S)-5-methyl-2-oxomorpholin-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(3R,5S)-5-methyl-2-oxomorpholin-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H]1N[C@@H](C)COC1=O.
What is the InChIKey of diethyl 2-[(3R,5S)-5-methyl-2-oxomorpholin-3-yl]propanedioate?
The InChIKey is RWENKRZSSPNNBV-IONNQARKSA-N. The full InChI is InChI=1S/C12H19NO6/c1-4-17-10(14)8(11(15)18-5-2)9-12(16)19-6-7(3)13-9/h7-9,13H,4-6H2,1-3H3/t7-,9+/m0/s1.
What are the key properties of diethyl 2-[(3R,5S)-5-methyl-2-oxomorpholin-3-yl]propanedioate?
diethyl 2-[(3R,5S)-5-methyl-2-oxomorpholin-3-yl]propanedioate has a molecular weight of 273.28 g/mol, XLogP of -0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3R,5S)-5-methyl-2-oxomorpholin-3-yl]propanedioate is sourced from PubChem (CID 25215405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).