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

C12H13BrN2O4 — CID 43355689

IUPAC1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C12H13BrN2O4/c13-8-3-4-10(16)14(6-8)7-11(17)15-5-1-2-9(15)12(18)19/h3-4,6,9H,1-2,5,7H2,(H,18,19)
InChIKeyMKWQLKCRXNOVJY-UHFFFAOYSA-N
MW329.15 g/mol
LogP0.69
Rot. Bonds3

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

1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 43355689) 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-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID43355689
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C12H13BrN2O4/c13-8-3-4-10(16)14(6-8)7-11(17)15-5-1-2-9(15)12(18)19/h3-4,6,9H,1-2,5,7H2,(H,18,19)
InChIKeyMKWQLKCRXNOVJY-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-2-carboxylic acid
CID 119371374
1-[2-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-2-carboxylic acid
CID 167803267
(2S)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid
CID 138585431
(2R)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid
CID 138585479
(2R)-1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid
CID 138585607
(2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid
CID 154958391
(2S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid
CID 163593799
1-[2-(3-Nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid
CID 175204342
(2S)-1-[(2E,4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylic acid
CID 15138085
1-[(2E,4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylic acid
CID 17885382
1-[3-(2-Oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 43170955
1-(1-Methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355666

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid (CID 43355689) is 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MKWQLKCRXNOVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c13-8-3-4-10(16)14(6-8)7-11(17)15-5-1-2-9(15)12(18)19/h3-4,6,9H,1-2,5,7H2,(H,18,19).
What are the key properties of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid?
1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 329.15 g/mol, XLogP of 0.69, 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-2-carboxylic acid is sourced from PubChem (CID 43355689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).