1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

C12H13BrN2O3 — CID 114036696

IUPAC1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cccnc2Br)C1
InChIInChI=1S/C12H13BrN2O3/c1-12(11(17)18)4-6-15(7-12)10(16)8-3-2-5-14-9(8)13/h2-3,5H,4,6-7H2,1H3,(H,17,18)
InChIKeyTZWPQOLDFIBFCV-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.78
Rot. Bonds2

About 1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 114036696) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID114036696
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cccnc2Br)C1
InChIInChI=1S/C12H13BrN2O3/c1-12(11(17)18)4-6-15(7-12)10(16)8-3-2-5-14-9(8)13/h2-3,5H,4,6-7H2,1H3,(H,17,18)
InChIKeyTZWPQOLDFIBFCV-UHFFFAOYSA-N
XLogP1.78
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 103756009
1-(2-methoxypyridine-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133754
3-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142817
1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 81110258
1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63142723
2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]pyridine-3-carboxylic acid
CID 106317951
3-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142818
1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 107981448
(3R)-1-(1H-indazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 129469253
1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115910022
1-(3-aminopyridine-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 104742274
3-methyl-1-(1-methylindole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119256600

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 114036696) is 1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2cccnc2Br)C1.
What is the InChIKey of 1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is TZWPQOLDFIBFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-12(11(17)18)4-6-15(7-12)10(16)8-3-2-5-14-9(8)13/h2-3,5H,4,6-7H2,1H3,(H,17,18).
What are the key properties of 1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 313.15 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114036696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).