tert-butyl 3-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]propanoate

C23H31N3O7 — CID 166855337

IUPACtert-butyl 3-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]propanoate
SMILESCN(C(=O)c1cccc(NCCOCCC(=O)OC(C)(C)C)c1C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C23H31N3O7/c1-23(2,3)33-20(29)10-12-32-13-11-24-17-7-5-6-15(16(17)14-27)22(31)26(4)18-8-9-19(28)25-21(18)30/h5-7,14,18,24H,8-13H2,1-4H3,(H,25,28,30)
InChIKeyUSEOOKBUHQTSQH-UHFFFAOYSA-N
MW461.52 g/mol
LogP1.54
Rot. Bonds10

About tert-butyl 3-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]propanoate

tert-butyl 3-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]propanoate (PubChem CID 166855337) has the molecular formula C23H31N3O7 and a molecular weight of 461.52 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]propanoate
PubChem CID166855337
Molecular FormulaC23H31N3O7
Molecular Weight461.52 g/mol
Exact Mass461.22
IUPAC Nametert-butyl 3-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]propanoate
SMILESCN(C(=O)c1cccc(NCCOCCC(=O)OC(C)(C)C)c1C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C23H31N3O7/c1-23(2,3)33-20(29)10-12-32-13-11-24-17-7-5-6-15(16(17)14-27)22(31)26(4)18-8-9-19(28)25-21(18)30/h5-7,14,18,24H,8-13H2,1-4H3,(H,25,28,30)
InChIKeyUSEOOKBUHQTSQH-UHFFFAOYSA-N
XLogP1.54
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]propanoate (CID 166855337) is tert-butyl 3-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]propanoate is CN(C(=O)c1cccc(NCCOCCC(=O)OC(C)(C)C)c1C=O)C1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl 3-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]propanoate?
The InChIKey is USEOOKBUHQTSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O7/c1-23(2,3)33-20(29)10-12-32-13-11-24-17-7-5-6-15(16(17)14-27)22(31)26(4)18-8-9-19(28)25-21(18)30/h5-7,14,18,24H,8-13H2,1-4H3,(H,25,28,30).
What are the key properties of tert-butyl 3-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]propanoate?
tert-butyl 3-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]propanoate has a molecular weight of 461.52 g/mol, XLogP of 1.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]propanoate is sourced from PubChem (CID 166855337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).