ethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C21H28N2O5 — CID 23998883

IUPACethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCC(=O)N(C1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O)C(C)(C)C
InChIInChI=1S/C21H28N2O5/c1-6-8-17(24)23(21(3,4)5)16-13-18(25)22(19(16)26)15-11-9-14(10-12-15)20(27)28-7-2/h9-12,16H,6-8,13H2,1-5H3
InChIKeyCUSDPKGVIWBTEL-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.92
Rot. Bonds6

About ethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23998883) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is ethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23998883
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Nameethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCC(=O)N(C1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O)C(C)(C)C
InChIInChI=1S/C21H28N2O5/c1-6-8-17(24)23(21(3,4)5)16-13-18(25)22(19(16)26)15-11-9-14(10-12-15)20(27)28-7-2/h9-12,16H,6-8,13H2,1-5H3
InChIKeyCUSDPKGVIWBTEL-UHFFFAOYSA-N
XLogP2.92
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23998883) is ethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCCC(=O)N(C1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O)C(C)(C)C.
What is the InChIKey of ethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is CUSDPKGVIWBTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-6-8-17(24)23(21(3,4)5)16-13-18(25)22(19(16)26)15-11-9-14(10-12-15)20(27)28-7-2/h9-12,16H,6-8,13H2,1-5H3.
What are the key properties of ethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 388.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23998883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).