1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid

C13H13BrFNO3 — CID 63142723

IUPAC1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C13H13BrFNO3/c1-13(12(18)19)4-5-16(7-13)11(17)9-3-2-8(15)6-10(9)14/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyDKKRESMUYJVZBU-UHFFFAOYSA-N
MW330.15 g/mol
LogP2.53
Rot. Bonds2

About 1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63142723) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63142723
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Name1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C13H13BrFNO3/c1-13(12(18)19)4-5-16(7-13)11(17)9-3-2-8(15)6-10(9)14/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyDKKRESMUYJVZBU-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 79036772
1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107160973
1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146558
1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 81110258
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115910022
1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257612
1-(2,7-difluoro-9-oxo-10H-acridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 120529371
1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 114036696
1-[(2-bromo-4,6-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149175
(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149724
3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid
CID 79757244

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 63142723) is 1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2ccc(F)cc2Br)C1.
What is the InChIKey of 1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DKKRESMUYJVZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c1-13(12(18)19)4-5-16(7-13)11(17)9-3-2-8(15)6-10(9)14/h2-3,6H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 330.15 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63142723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).