dimethyl 2-(tert-butyliminomethylidene)-3-(1,3-dioxoisoindol-2-yl)butanedioate

C19H20N2O6 — CID 102596260

IUPACdimethyl 2-(tert-butyliminomethylidene)-3-(1,3-dioxoisoindol-2-yl)butanedioate
SMILESCOC(=O)C(=C=NC(C)(C)C)C(C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H20N2O6/c1-19(2,3)20-10-13(17(24)26-4)14(18(25)27-5)21-15(22)11-8-6-7-9-12(11)16(21)23/h6-9,14H,1-5H3
InChIKeyGSXFUVFDEHKWGD-UHFFFAOYSA-N
MW372.38 g/mol
LogP1.39
Rot. Bonds4

About dimethyl 2-(tert-butyliminomethylidene)-3-(1,3-dioxoisoindol-2-yl)butanedioate

dimethyl 2-(tert-butyliminomethylidene)-3-(1,3-dioxoisoindol-2-yl)butanedioate (PubChem CID 102596260) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is dimethyl 2-(tert-butyliminomethylidene)-3-(1,3-dioxoisoindol-2-yl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(tert-butyliminomethylidene)-3-(1,3-dioxoisoindol-2-yl)butanedioate
PubChem CID102596260
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Namedimethyl 2-(tert-butyliminomethylidene)-3-(1,3-dioxoisoindol-2-yl)butanedioate
SMILESCOC(=O)C(=C=NC(C)(C)C)C(C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H20N2O6/c1-19(2,3)20-10-13(17(24)26-4)14(18(25)27-5)21-15(22)11-8-6-7-9-12(11)16(21)23/h6-9,14H,1-5H3
InChIKeyGSXFUVFDEHKWGD-UHFFFAOYSA-N
XLogP1.39
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-Phthalimidobutyrolactone
CID 2783926
Methyl 2-phthalimidoacetate
CID 277790
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)succinic acid
CID 352648
N-Phthaloylalanine methyl ester
CID 599930
2H-Isoindole-2-acetic acid, 1,3-dihydro-1,3-dioxo-, 2-propenyl ester
CID 2247907
2-(2,5-Dioxooxolan-3-yl)isoindole-1,3-dione
CID 274694
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid butyl ester
CID 357739
(S)-2-(1-Oxoisoindolin-2-yl)succinic acid
CID 1473530
1H-Isoindole-1,3(2H)-dione, 2-(tetrahydro-5,5-dimethyl-2-oxo-3-furanyl)-
CID 203090
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-enoate
CID 378438
Methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-methylpentanoate
CID 73302461
Ethyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 305258

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(tert-butyliminomethylidene)-3-(1,3-dioxoisoindol-2-yl)butanedioate?
The IUPAC name of dimethyl 2-(tert-butyliminomethylidene)-3-(1,3-dioxoisoindol-2-yl)butanedioate (CID 102596260) is dimethyl 2-(tert-butyliminomethylidene)-3-(1,3-dioxoisoindol-2-yl)butanedioate.
What is the SMILES notation for dimethyl 2-(tert-butyliminomethylidene)-3-(1,3-dioxoisoindol-2-yl)butanedioate?
The canonical SMILES for dimethyl 2-(tert-butyliminomethylidene)-3-(1,3-dioxoisoindol-2-yl)butanedioate is COC(=O)C(=C=NC(C)(C)C)C(C(=O)OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of dimethyl 2-(tert-butyliminomethylidene)-3-(1,3-dioxoisoindol-2-yl)butanedioate?
The InChIKey is GSXFUVFDEHKWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-19(2,3)20-10-13(17(24)26-4)14(18(25)27-5)21-15(22)11-8-6-7-9-12(11)16(21)23/h6-9,14H,1-5H3.
What are the key properties of dimethyl 2-(tert-butyliminomethylidene)-3-(1,3-dioxoisoindol-2-yl)butanedioate?
dimethyl 2-(tert-butyliminomethylidene)-3-(1,3-dioxoisoindol-2-yl)butanedioate has a molecular weight of 372.38 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(tert-butyliminomethylidene)-3-(1,3-dioxoisoindol-2-yl)butanedioate is sourced from PubChem (CID 102596260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).