1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid

C16H17BrN2O4 — CID 2858496

IUPAC1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C2CC(=O)N(c3cccc(Br)c3)C2=O)CC1
InChIInChI=1S/C16H17BrN2O4/c17-11-2-1-3-12(8-11)19-14(20)9-13(15(19)21)18-6-4-10(5-7-18)16(22)23/h1-3,8,10,13H,4-7,9H2,(H,22,23)
InChIKeyIQMQJQPMOWHYGS-UHFFFAOYSA-N
MW381.23 g/mol
LogP1.88
Rot. Bonds3

About 1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid

1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid (PubChem CID 2858496) has the molecular formula C16H17BrN2O4 and a molecular weight of 381.23 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
PubChem CID2858496
Molecular FormulaC16H17BrN2O4
Molecular Weight381.23 g/mol
Exact Mass380.04
IUPAC Name1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C2CC(=O)N(c3cccc(Br)c3)C2=O)CC1
InChIInChI=1S/C16H17BrN2O4/c17-11-2-1-3-12(8-11)19-14(20)9-13(15(19)21)18-6-4-10(5-7-18)16(22)23/h1-3,8,10,13H,4-7,9H2,(H,22,23)
InChIKeyIQMQJQPMOWHYGS-UHFFFAOYSA-N
XLogP1.88
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 51.88
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

1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 1041753
1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2059465
ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 6550392
(3S)-1-(3-bromophenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1098265
1-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 5184417
1-[(3R)-1-(4-carboxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 871176
1-[(3R)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 41281887
1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 2835886
(3S)-1-(3-chlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrrolidine-2,5-dione
CID 1258867
1-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride
CID 163326031
1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 27518764
1-[(3R)-2,5-dioxo-1-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 40961274

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid (CID 2858496) is 1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C2CC(=O)N(c3cccc(Br)c3)C2=O)CC1.
What is the InChIKey of 1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
The InChIKey is IQMQJQPMOWHYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4/c17-11-2-1-3-12(8-11)19-14(20)9-13(15(19)21)18-6-4-10(5-7-18)16(22)23/h1-3,8,10,13H,4-7,9H2,(H,22,23).
What are the key properties of 1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid has a molecular weight of 381.23 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 2858496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).