[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium

C14H16BrN2O4+ — CID 6966599

IUPAC[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium
SMILESCCOC(=O)C[NH2+][C@@H]1CC(=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/p+1/t11-/m1/s1
InChIKeyYJOIOCUBFVNLPP-LLVKDONJSA-O
MW356.20 g/mol
LogP0.21
Rot. Bonds5

About [(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium

[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium (PubChem CID 6966599) has the molecular formula C14H16BrN2O4+ and a molecular weight of 356.20 g/mol. Its IUPAC name is [(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium.

Molecular Properties

Compound Name[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium
PubChem CID6966599
Molecular FormulaC14H16BrN2O4+
Molecular Weight356.20 g/mol
Exact Mass355.03
IUPAC Name[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium
SMILESCCOC(=O)C[NH2+][C@@H]1CC(=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/p+1/t11-/m1/s1
InChIKeyYJOIOCUBFVNLPP-LLVKDONJSA-O
XLogP0.21
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637
[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 4090695
[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 4073531
[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 6923125
(2-amino-2-oxoethyl)-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]azanium
CID 7034592
(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidine-3-carboxylic acid
CID 46206658
methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
CID 710148
ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 43860550
ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970720
benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 6925114
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6944402
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 6968752

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium?
The IUPAC name of [(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium (CID 6966599) is [(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium.
What is the SMILES notation for [(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium?
The canonical SMILES for [(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium is CCOC(=O)C[NH2+][C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of [(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium?
The InChIKey is YJOIOCUBFVNLPP-LLVKDONJSA-O. 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/p+1/t11-/m1/s1.
What are the key properties of [(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium?
[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium has a molecular weight of 356.20 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium is sourced from PubChem (CID 6966599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).