ethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate

C18H21Br2N2O4+ — CID 3323019

IUPACethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](C2CC(=O)N(c3ccc(Br)cc3Br)C2=O)CC1
InChIInChI=1S/C18H20Br2N2O4/c1-2-26-18(25)11-5-7-21(8-6-11)15-10-16(23)22(17(15)24)14-4-3-12(19)9-13(14)20/h3-4,9,11,15H,2,5-8,10H2,1H3/p+1
InChIKeySRHOTNJYWONRLQ-UHFFFAOYSA-O
MW489.18 g/mol
LogP1.70
Rot. Bonds4

About ethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate

ethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate (PubChem CID 3323019) has the molecular formula C18H21Br2N2O4+ and a molecular weight of 489.18 g/mol. Its IUPAC name is ethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
PubChem CID3323019
Molecular FormulaC18H21Br2N2O4+
Molecular Weight489.18 g/mol
Exact Mass486.99
IUPAC Nameethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](C2CC(=O)N(c3ccc(Br)cc3Br)C2=O)CC1
InChIInChI=1S/C18H20Br2N2O4/c1-2-26-18(25)11-5-7-21(8-6-11)15-10-16(23)22(17(15)24)14-4-3-12(19)9-13(14)20/h3-4,9,11,15H,2,5-8,10H2,1H3/p+1
InChIKeySRHOTNJYWONRLQ-UHFFFAOYSA-O
XLogP1.70
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.18
LogP ≤ 51.70
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 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6967905
1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6953255
1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6925117
ethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate
CID 7236642
ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 6550392
methyl 1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6947298
ethyl 1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxylate
CID 28826033
1-[(3S)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6952991
ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
CID 4078175
ethyl 1-[(2S)-3-(2,4-dibromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
CID 2381859
ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate
CID 7323104
ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
CID 155908158

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate (CID 3323019) is ethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](C2CC(=O)N(c3ccc(Br)cc3Br)C2=O)CC1.
What is the InChIKey of ethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate?
The InChIKey is SRHOTNJYWONRLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20Br2N2O4/c1-2-26-18(25)11-5-7-21(8-6-11)15-10-16(23)22(17(15)24)14-4-3-12(19)9-13(14)20/h3-4,9,11,15H,2,5-8,10H2,1H3/p+1.
What are the key properties of ethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate?
ethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate has a molecular weight of 489.18 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 3323019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).