dimethyl 2-tert-butyliminopropanedioate

C9H15NO4 — CID 13092878

IUPACdimethyl 2-tert-butyliminopropanedioate
SMILESCOC(=O)C(=NC(C)(C)C)C(=O)OC
InChIInChI=1S/C9H15NO4/c1-9(2,3)10-6(7(11)13-4)8(12)14-5/h1-5H3
InChIKeyBIVVELPTNWTCSD-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.57
Rot. Bonds2

About dimethyl 2-tert-butyliminopropanedioate

dimethyl 2-tert-butyliminopropanedioate (PubChem CID 13092878) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is dimethyl 2-tert-butyliminopropanedioate.

Molecular Properties

Compound Namedimethyl 2-tert-butyliminopropanedioate
PubChem CID13092878
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namedimethyl 2-tert-butyliminopropanedioate
SMILESCOC(=O)C(=NC(C)(C)C)C(=O)OC
InChIInChI=1S/C9H15NO4/c1-9(2,3)10-6(7(11)13-4)8(12)14-5/h1-5H3
InChIKeyBIVVELPTNWTCSD-UHFFFAOYSA-N
XLogP0.57
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.57
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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Related Compounds

Dimethyl 2-methoxycarbonyliminopropanedioate
CID 11030902
Propanedioic acid, (acetylimino)-, diethyl ester
CID 11287368
Diethyl [(ethoxycarbonyl)imino]propanedioate
CID 13258559
Dimethyl ethyliminomalonate
CID 129794131
N-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide
CID 134985693
Dimethyl 2-methyliminopropanedioate
CID 13464043
Diethyl 2-methyliminopropanedioate
CID 86205419
Dipropyl 2-methyliminopropanedioate
CID 170230241
Dimethyl 2-propan-2-yliminopropanedioate
CID 13092877
Dimethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanedioate
CID 129987045

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-tert-butyliminopropanedioate?
The IUPAC name of dimethyl 2-tert-butyliminopropanedioate (CID 13092878) is dimethyl 2-tert-butyliminopropanedioate.
What is the SMILES notation for dimethyl 2-tert-butyliminopropanedioate?
The canonical SMILES for dimethyl 2-tert-butyliminopropanedioate is COC(=O)C(=NC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-tert-butyliminopropanedioate?
The InChIKey is BIVVELPTNWTCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-9(2,3)10-6(7(11)13-4)8(12)14-5/h1-5H3.
What are the key properties of dimethyl 2-tert-butyliminopropanedioate?
dimethyl 2-tert-butyliminopropanedioate has a molecular weight of 201.22 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-tert-butyliminopropanedioate is sourced from PubChem (CID 13092878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).