(1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate

C15H14N2O5 — CID 101388898

IUPAC(1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate
SMILESC=C(C)C(=O)NCCC(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14N2O5/c1-9(2)13(19)16-8-7-12(18)22-17-14(20)10-5-3-4-6-11(10)15(17)21/h3-6H,1,7-8H2,2H3,(H,16,19)
InChIKeyWESFNRAJSICWRG-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.82
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate

(1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate (PubChem CID 101388898) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate
PubChem CID101388898
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name(1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate
SMILESC=C(C)C(=O)NCCC(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14N2O5/c1-9(2)13(19)16-8-7-12(18)22-17-14(20)10-5-3-4-6-11(10)15(17)21/h3-6H,1,7-8H2,2H3,(H,16,19)
InChIKeyWESFNRAJSICWRG-UHFFFAOYSA-N
XLogP0.82
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 170058298
(3-chloro-2,5-dioxopyrrolidin-1-yl) 3-(2-methylprop-2-enoylamino)propanoate
CID 139619227
2-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethanediazonium
CID 170920036
(1,3-dioxoisoindol-2-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 176989880
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
(1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate
CID 176730322
(1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
CID 142436754
5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate
CID 53309734
(1,3-dioxoisoindol-2-yl) 2-(2,6-dimethylphenoxy)acetate
CID 132786913
2-(1-phenylethenoxy)isoindole-1,3-dione
CID 13332656
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 90373410

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate (CID 101388898) is (1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate is C=C(C)C(=O)NCCC(=O)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate?
The InChIKey is WESFNRAJSICWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-9(2)13(19)16-8-7-12(18)22-17-14(20)10-5-3-4-6-11(10)15(17)21/h3-6H,1,7-8H2,2H3,(H,16,19).
What are the key properties of (1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate?
(1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate has a molecular weight of 302.29 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate is sourced from PubChem (CID 101388898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).