1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid

C12H13BrN2O4 — CID 63030591

IUPAC1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Cn2cc(Br)ccc2=O)C1
InChIInChI=1S/C12H13BrN2O4/c13-9-1-2-10(16)15(6-9)7-11(17)14-4-3-8(5-14)12(18)19/h1-2,6,8H,3-5,7H2,(H,18,19)
InChIKeyIVEDXXBNRQMBOH-UHFFFAOYSA-N
MW329.15 g/mol
LogP0.54
Rot. Bonds3

About 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid

1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 63030591) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID63030591
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Cn2cc(Br)ccc2=O)C1
InChIInChI=1S/C12H13BrN2O4/c13-9-1-2-10(16)15(6-9)7-11(17)14-4-3-8(5-14)12(18)19/h1-2,6,8H,3-5,7H2,(H,18,19)
InChIKeyIVEDXXBNRQMBOH-UHFFFAOYSA-N
XLogP0.54
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate
CID 78919229
5-bromo-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyridin-2-one
CID 94155096
4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55637875
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one
CID 37317226
(2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857642
5-bromo-1-(2-cyclopentyl-2-oxoethyl)pyridin-2-one
CID 104751175
3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid
CID 124699681
(3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124700041
5-bromo-1-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]pyridin-2-one
CID 103727186
(3R)-1-[2-(6-bromoindol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 51972569
(2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147759
5-amino-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 94895192

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid (CID 63030591) is 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)Cn2cc(Br)ccc2=O)C1.
What is the InChIKey of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IVEDXXBNRQMBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c13-9-1-2-10(16)15(6-9)7-11(17)14-4-3-8(5-14)12(18)19/h1-2,6,8H,3-5,7H2,(H,18,19).
What are the key properties of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid?
1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 329.15 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).