3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate

C15H16N2O4 — CID 70418565

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate
SMILESCC(N)=CC(=O)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16N2O4/c1-10(16)9-13(18)21-8-4-7-17-14(19)11-5-2-3-6-12(11)15(17)20/h2-3,5-6,9H,4,7-8,16H2,1H3
InChIKeyHUFLJBJSUHRGTB-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.08
Rot. Bonds5

About 3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate

3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate (PubChem CID 70418565) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate
PubChem CID70418565
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate
SMILESCC(N)=CC(=O)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16N2O4/c1-10(16)9-13(18)21-8-4-7-17-14(19)11-5-2-3-6-12(11)15(17)20/h2-3,5-6,9H,4,7-8,16H2,1H3
InChIKeyHUFLJBJSUHRGTB-UHFFFAOYSA-N
XLogP1.08
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate
CID 70417660
3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
propyl (Z)-3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 70592110
propyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 70592111
3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate
CID 32561901
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate
CID 110495110
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 16580580
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate (CID 70418565) is 3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate is CC(N)=CC(=O)OCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate?
The InChIKey is HUFLJBJSUHRGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-10(16)9-13(18)21-8-4-7-17-14(19)11-5-2-3-6-12(11)15(17)20/h2-3,5-6,9H,4,7-8,16H2,1H3.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate?
3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate has a molecular weight of 288.30 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate is sourced from PubChem (CID 70418565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).