2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]propanedioic acid

C12H19NO6 — CID 172728995

IUPAC2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]propanedioic acid
SMILESCCC(CC=NC(=O)OC(C)(C)C)(C(=O)O)C(=O)O
InChIInChI=1S/C12H19NO6/c1-5-12(8(14)15,9(16)17)6-7-13-10(18)19-11(2,3)4/h7H,5-6H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyHNPMNPXEIURUCF-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.95
Rot. Bonds5

About 2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]propanedioic acid

2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]propanedioic acid (PubChem CID 172728995) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]propanedioic acid.

Molecular Properties

Compound Name2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]propanedioic acid
PubChem CID172728995
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]propanedioic acid
SMILESCCC(CC=NC(=O)OC(C)(C)C)(C(=O)O)C(=O)O
InChIInChI=1S/C12H19NO6/c1-5-12(8(14)15,9(16)17)6-7-13-10(18)19-11(2,3)4/h7H,5-6H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyHNPMNPXEIURUCF-UHFFFAOYSA-N
XLogP1.95
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]propanedioic acid?
The IUPAC name of 2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]propanedioic acid (CID 172728995) is 2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]propanedioic acid.
What is the SMILES notation for 2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]propanedioic acid?
The canonical SMILES for 2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]propanedioic acid is CCC(CC=NC(=O)OC(C)(C)C)(C(=O)O)C(=O)O.
What is the InChIKey of 2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]propanedioic acid?
The InChIKey is HNPMNPXEIURUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c1-5-12(8(14)15,9(16)17)6-7-13-10(18)19-11(2,3)4/h7H,5-6H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]propanedioic acid?
2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]propanedioic acid has a molecular weight of 273.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]propanedioic acid is sourced from PubChem (CID 172728995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).