tert-butyl 2-[(Z)-(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate

C12H20N2O6 — CID 127255869

IUPACtert-butyl 2-[(Z)-(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate
SMILESCOC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C12H20N2O6/c1-11(2,3)19-10(17)12(4,5)20-14-7(8(13)15)9(16)18-6/h1-6H3,(H2,13,15)/b14-7-
InChIKeyWFTIAKXOKNAGCL-AUWJEWJLSA-N
MW288.30 g/mol
LogP0.14
Rot. Bonds5

About tert-butyl 2-[(Z)-(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate

tert-butyl 2-[(Z)-(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate (PubChem CID 127255869) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(Z)-(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate
PubChem CID127255869
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Nametert-butyl 2-[(Z)-(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate
SMILESCOC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C12H20N2O6/c1-11(2,3)19-10(17)12(4,5)20-14-7(8(13)15)9(16)18-6/h1-6H3,(H2,13,15)/b14-7-
InChIKeyWFTIAKXOKNAGCL-AUWJEWJLSA-N
XLogP0.14
TPSA117.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[(Z)-(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate (CID 127255869) is tert-butyl 2-[(Z)-(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[(Z)-(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[(Z)-(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate is COC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl 2-[(Z)-(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate?
The InChIKey is WFTIAKXOKNAGCL-AUWJEWJLSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-11(2,3)19-10(17)12(4,5)20-14-7(8(13)15)9(16)18-6/h1-6H3,(H2,13,15)/b14-7-.
What are the key properties of tert-butyl 2-[(Z)-(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate?
tert-butyl 2-[(Z)-(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate has a molecular weight of 288.30 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(Z)-(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate is sourced from PubChem (CID 127255869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).