ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate

C18H21BrN2O4 — CID 6550392

IUPACethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@@H]2CC(=O)N(c3cccc(Br)c3)C2=O)CC1
InChIInChI=1S/C18H21BrN2O4/c1-2-25-18(24)12-6-8-20(9-7-12)15-11-16(22)21(17(15)23)14-5-3-4-13(19)10-14/h3-5,10,12,15H,2,6-9,11H2,1H3/t15-/m1/s1
InChIKeyWIHOMUDSMZQLGJ-OAHLLOKOSA-N
MW409.28 g/mol
LogP2.36
Rot. Bonds4

About ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate

ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate (PubChem CID 6550392) has the molecular formula C18H21BrN2O4 and a molecular weight of 409.28 g/mol. Its IUPAC name is ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
PubChem CID6550392
Molecular FormulaC18H21BrN2O4
Molecular Weight409.28 g/mol
Exact Mass408.07
IUPAC Nameethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@@H]2CC(=O)N(c3cccc(Br)c3)C2=O)CC1
InChIInChI=1S/C18H21BrN2O4/c1-2-25-18(24)12-6-8-20(9-7-12)15-11-16(22)21(17(15)23)14-5-3-4-13(19)10-14/h3-5,10,12,15H,2,6-9,11H2,1H3/t15-/m1/s1
InChIKeyWIHOMUDSMZQLGJ-OAHLLOKOSA-N
XLogP2.36
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2858496
1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 1041753
ethyl 1-[1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17035917
ethyl 1-[(3S)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 27777482
ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17228688
ethyl 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17228689
ethyl 1-[1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17198291
ethyl 1-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17190530
dimethyl 5-[(3S)-3-(4-ethoxycarbonylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
CID 29101446
ethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 3148451
ethyl 1-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 92698727
ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 40975505

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate (CID 6550392) is ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@@H]2CC(=O)N(c3cccc(Br)c3)C2=O)CC1.
What is the InChIKey of ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The InChIKey is WIHOMUDSMZQLGJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21BrN2O4/c1-2-25-18(24)12-6-8-20(9-7-12)15-11-16(22)21(17(15)23)14-5-3-4-13(19)10-14/h3-5,10,12,15H,2,6-9,11H2,1H3/t15-/m1/s1.
What are the key properties of ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate has a molecular weight of 409.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 6550392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).