dimethyl 2-(1-tert-butylimino-2-methylpropan-2-yl)propanedioate

C13H23NO4 — CID 11845718

IUPACdimethyl 2-(1-tert-butylimino-2-methylpropan-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)(C)/C=N/C(C)(C)C
InChIInChI=1S/C13H23NO4/c1-12(2,3)14-8-13(4,5)9(10(15)17-6)11(16)18-7/h8-9H,1-7H3/b14-8+
InChIKeyUVSVKLMCJUCPFJ-RIYZIHGNSA-N
MW257.33 g/mol
LogP1.84
Rot. Bonds4

About dimethyl 2-(1-tert-butylimino-2-methylpropan-2-yl)propanedioate

dimethyl 2-(1-tert-butylimino-2-methylpropan-2-yl)propanedioate (PubChem CID 11845718) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is dimethyl 2-(1-tert-butylimino-2-methylpropan-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-tert-butylimino-2-methylpropan-2-yl)propanedioate
PubChem CID11845718
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namedimethyl 2-(1-tert-butylimino-2-methylpropan-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)(C)/C=N/C(C)(C)C
InChIInChI=1S/C13H23NO4/c1-12(2,3)14-8-13(4,5)9(10(15)17-6)11(16)18-7/h8-9H,1-7H3/b14-8+
InChIKeyUVSVKLMCJUCPFJ-RIYZIHGNSA-N
XLogP1.84
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl 2-(1-tert-butylimino-2-methylpropan-2-yl)propanedioate?
The IUPAC name of dimethyl 2-(1-tert-butylimino-2-methylpropan-2-yl)propanedioate (CID 11845718) is dimethyl 2-(1-tert-butylimino-2-methylpropan-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(1-tert-butylimino-2-methylpropan-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-(1-tert-butylimino-2-methylpropan-2-yl)propanedioate is COC(=O)C(C(=O)OC)C(C)(C)/C=N/C(C)(C)C.
What is the InChIKey of dimethyl 2-(1-tert-butylimino-2-methylpropan-2-yl)propanedioate?
The InChIKey is UVSVKLMCJUCPFJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(2,3)14-8-13(4,5)9(10(15)17-6)11(16)18-7/h8-9H,1-7H3/b14-8+.
What are the key properties of dimethyl 2-(1-tert-butylimino-2-methylpropan-2-yl)propanedioate?
dimethyl 2-(1-tert-butylimino-2-methylpropan-2-yl)propanedioate has a molecular weight of 257.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-tert-butylimino-2-methylpropan-2-yl)propanedioate is sourced from PubChem (CID 11845718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).