methyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate

C15H13N3O4 — CID 54174040

IUPACmethyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate
SMILESCOC(=O)C(Cn1ccnc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H13N3O4/c1-22-15(21)12(8-17-7-6-16-9-17)18-13(19)10-4-2-3-5-11(10)14(18)20/h2-7,9,12H,8H2,1H3
InChIKeyOWZQIQWXKOHODI-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.72
Rot. Bonds4

About methyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate

methyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate (PubChem CID 54174040) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is methyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate
PubChem CID54174040
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Namemethyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate
SMILESCOC(=O)C(Cn1ccnc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H13N3O4/c1-22-15(21)12(8-17-7-6-16-9-17)18-13(19)10-4-2-3-5-11(10)14(18)20/h2-7,9,12H,8H2,1H3
InChIKeyOWZQIQWXKOHODI-UHFFFAOYSA-N
XLogP0.72
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
methyl 2-benzyl-3-imidazol-1-ylpropanoate
CID 15018129
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
methyl (2S)-3-imidazol-1-yl-2-[(4-phenylbenzoyl)amino]propanoate
CID 134136445
methyl 2-amino-3-[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropoxy]propanoate
CID 144998859
methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate
CID 102466667
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
(2-imidazol-1-yl-1-phenylethyl) acetate
CID 3242727
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate?
The IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate (CID 54174040) is methyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate.
What is the SMILES notation for methyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate?
The canonical SMILES for methyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate is COC(=O)C(Cn1ccnc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate?
The InChIKey is OWZQIQWXKOHODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-22-15(21)12(8-17-7-6-16-9-17)18-13(19)10-4-2-3-5-11(10)14(18)20/h2-7,9,12H,8H2,1H3.
What are the key properties of methyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate?
methyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate has a molecular weight of 299.29 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate is sourced from PubChem (CID 54174040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).