diethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanedioate

C12H19NO6 — CID 612465

IUPACdiethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanedioate
SMILESCCOC(=O)C(=NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H19NO6/c1-6-17-9(14)8(10(15)18-7-2)13-11(16)19-12(3,4)5/h6-7H2,1-5H3
InChIKeyUYCBWYQDTZWYNX-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.49
Rot. Bonds4

About diethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanedioate

diethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanedioate (PubChem CID 612465) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is diethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanedioate
PubChem CID612465
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namediethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanedioate
SMILESCCOC(=O)C(=NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H19NO6/c1-6-17-9(14)8(10(15)18-7-2)13-11(16)19-12(3,4)5/h6-7H2,1-5H3
InChIKeyUYCBWYQDTZWYNX-UHFFFAOYSA-N
XLogP1.49
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanedioate?
The IUPAC name of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanedioate (CID 612465) is diethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanedioate.
What is the SMILES notation for diethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanedioate?
The canonical SMILES for diethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanedioate is CCOC(=O)C(=NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanedioate?
The InChIKey is UYCBWYQDTZWYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c1-6-17-9(14)8(10(15)18-7-2)13-11(16)19-12(3,4)5/h6-7H2,1-5H3.
What are the key properties of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanedioate?
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanedioate has a molecular weight of 273.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanedioate is sourced from PubChem (CID 612465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).