propan-2-yl 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoate

C15H18N2O4 — CID 3241619

IUPACpropan-2-yl 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(C)OC(=O)CCCN1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C15H18N2O4/c1-9(2)21-13(18)4-3-7-17-14(19)11-6-5-10(16)8-12(11)15(17)20/h5-6,8-9H,3-4,7,16H2,1-2H3
InChIKeyOZJQBAQHELNEBY-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.60
Rot. Bonds5

About propan-2-yl 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoate

propan-2-yl 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 3241619) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is propan-2-yl 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID3241619
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namepropan-2-yl 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(C)OC(=O)CCCN1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C15H18N2O4/c1-9(2)21-13(18)4-3-7-17-14(19)11-6-5-10(16)8-12(11)15(17)20/h5-6,8-9H,3-4,7,16H2,1-2H3
InChIKeyOZJQBAQHELNEBY-UHFFFAOYSA-N
XLogP1.60
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of propan-2-yl 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoate (CID 3241619) is propan-2-yl 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for propan-2-yl 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for propan-2-yl 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoate is CC(C)OC(=O)CCCN1C(=O)c2ccc(N)cc2C1=O.
What is the InChIKey of propan-2-yl 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is OZJQBAQHELNEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-9(2)21-13(18)4-3-7-17-14(19)11-6-5-10(16)8-12(11)15(17)20/h5-6,8-9H,3-4,7,16H2,1-2H3.
What are the key properties of propan-2-yl 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoate?
propan-2-yl 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 290.32 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 3241619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).