ethyl 5-(1,3-dioxoisoindol-2-yl)-2-piperidin-1-ylbenzoate

C22H22N2O4 — CID 2810824

IUPACethyl 5-(1,3-dioxoisoindol-2-yl)-2-piperidin-1-ylbenzoate
SMILESCCOC(=O)c1cc(N2C(=O)c3ccccc3C2=O)ccc1N1CCCCC1
InChIInChI=1S/C22H22N2O4/c1-2-28-22(27)18-14-15(10-11-19(18)23-12-6-3-7-13-23)24-20(25)16-8-4-5-9-17(16)21(24)26/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3
InChIKeyOIRQKGUCYGDXIY-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.65
Rot. Bonds4

About ethyl 5-(1,3-dioxoisoindol-2-yl)-2-piperidin-1-ylbenzoate

ethyl 5-(1,3-dioxoisoindol-2-yl)-2-piperidin-1-ylbenzoate (PubChem CID 2810824) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 5-(1,3-dioxoisoindol-2-yl)-2-piperidin-1-ylbenzoate.

Molecular Properties

Compound Nameethyl 5-(1,3-dioxoisoindol-2-yl)-2-piperidin-1-ylbenzoate
PubChem CID2810824
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Nameethyl 5-(1,3-dioxoisoindol-2-yl)-2-piperidin-1-ylbenzoate
SMILESCCOC(=O)c1cc(N2C(=O)c3ccccc3C2=O)ccc1N1CCCCC1
InChIInChI=1S/C22H22N2O4/c1-2-28-22(27)18-14-15(10-11-19(18)23-12-6-3-7-13-23)24-20(25)16-8-4-5-9-17(16)21(24)26/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3
InChIKeyOIRQKGUCYGDXIY-UHFFFAOYSA-N
XLogP3.65
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-dioxoisoindol-2-yl)-2-piperidin-1-ylbenzoate?
The IUPAC name of ethyl 5-(1,3-dioxoisoindol-2-yl)-2-piperidin-1-ylbenzoate (CID 2810824) is ethyl 5-(1,3-dioxoisoindol-2-yl)-2-piperidin-1-ylbenzoate.
What is the SMILES notation for ethyl 5-(1,3-dioxoisoindol-2-yl)-2-piperidin-1-ylbenzoate?
The canonical SMILES for ethyl 5-(1,3-dioxoisoindol-2-yl)-2-piperidin-1-ylbenzoate is CCOC(=O)c1cc(N2C(=O)c3ccccc3C2=O)ccc1N1CCCCC1.
What is the InChIKey of ethyl 5-(1,3-dioxoisoindol-2-yl)-2-piperidin-1-ylbenzoate?
The InChIKey is OIRQKGUCYGDXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-2-28-22(27)18-14-15(10-11-19(18)23-12-6-3-7-13-23)24-20(25)16-8-4-5-9-17(16)21(24)26/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3.
What are the key properties of ethyl 5-(1,3-dioxoisoindol-2-yl)-2-piperidin-1-ylbenzoate?
ethyl 5-(1,3-dioxoisoindol-2-yl)-2-piperidin-1-ylbenzoate has a molecular weight of 378.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-dioxoisoindol-2-yl)-2-piperidin-1-ylbenzoate is sourced from PubChem (CID 2810824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).