propyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate

C15H16N2O4 — CID 70592111

IUPACpropyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate
SMILESCCCOC(=O)C=C(N)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16N2O4/c1-2-7-21-13(18)8-10(16)9-17-14(19)11-5-3-4-6-12(11)15(17)20/h3-6,8H,2,7,9,16H2,1H3
InChIKeyDHSXANPVBXDELN-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.08
Rot. Bonds5

About propyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate

propyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate (PubChem CID 70592111) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is propyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate.

Molecular Properties

Compound Namepropyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate
PubChem CID70592111
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Namepropyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate
SMILESCCCOC(=O)C=C(N)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16N2O4/c1-2-7-21-13(18)8-10(16)9-17-14(19)11-5-3-4-6-12(11)15(17)20/h3-6,8H,2,7,9,16H2,1H3
InChIKeyDHSXANPVBXDELN-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

propyl (Z)-3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 70592110
4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate
CID 70417660
3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate
CID 70418565
diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate
CID 594859
2-(4-amino-2,3-dimethylbut-2-enyl)isoindole-1,3-dione
CID 138523801
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]propanoate
CID 19166860
dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate
CID 177388109
propyl (E)-3-amino-3-(2-fluorophenyl)prop-2-enoate
CID 10632857
ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
CID 10924265
propyl (Z)-3-amino-4-methoxybut-2-enoate
CID 88823275
carbanide;2-(2-oxopropyl)isoindole-1,3-dione;tungsten
CID 158979735
triethylstannyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 16684771

Frequently Asked Questions

What is the IUPAC name of propyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate?
The IUPAC name of propyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate (CID 70592111) is propyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate.
What is the SMILES notation for propyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate?
The canonical SMILES for propyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate is CCCOC(=O)C=C(N)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of propyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate?
The InChIKey is DHSXANPVBXDELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-2-7-21-13(18)8-10(16)9-17-14(19)11-5-3-4-6-12(11)15(17)20/h3-6,8H,2,7,9,16H2,1H3.
What are the key properties of propyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate?
propyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-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 propyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate is sourced from PubChem (CID 70592111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).