ethyl 2-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate

C14H15BrN2O4 — CID 2833569

IUPACethyl 2-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
SMILESCCOC(=O)CNC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C14H15BrN2O4/c1-2-21-13(19)8-16-11-7-12(18)17(14(11)20)10-5-3-9(15)4-6-10/h3-6,11,16H,2,7-8H2,1H3
InChIKeyYJOIOCUBFVNLPP-UHFFFAOYSA-N
MW355.19 g/mol
LogP1.23
Rot. Bonds5

About ethyl 2-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate

ethyl 2-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate (PubChem CID 2833569) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is ethyl 2-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
PubChem CID2833569
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Nameethyl 2-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
SMILESCCOC(=O)CNC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C14H15BrN2O4/c1-2-21-13(19)8-16-11-7-12(18)17(14(11)20)10-5-3-9(15)4-6-10/h3-6,11,16H,2,7-8H2,1H3
InChIKeyYJOIOCUBFVNLPP-UHFFFAOYSA-N
XLogP1.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 51.23
H-Bond Donors ≤ 51
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 2-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate?
The IUPAC name of ethyl 2-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate (CID 2833569) is ethyl 2-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate is CCOC(=O)CNC1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of ethyl 2-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate?
The InChIKey is YJOIOCUBFVNLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c1-2-21-13(19)8-16-11-7-12(18)17(14(11)20)10-5-3-9(15)4-6-10/h3-6,11,16H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate?
ethyl 2-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate has a molecular weight of 355.19 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate is sourced from PubChem (CID 2833569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).