1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid

C13H13BrFNO3 — CID 115910022

IUPAC1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2c(F)cccc2Br)C1
InChIInChI=1S/C13H13BrFNO3/c1-13(12(18)19)5-6-16(7-13)11(17)10-8(14)3-2-4-9(10)15/h2-4H,5-7H2,1H3,(H,18,19)
InChIKeyNLUOFFHROHKNPF-UHFFFAOYSA-N
MW330.15 g/mol
LogP2.53
Rot. Bonds2

About 1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 115910022) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is 1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID115910022
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Name1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2c(F)cccc2Br)C1
InChIInChI=1S/C13H13BrFNO3/c1-13(12(18)19)5-6-16(7-13)11(17)10-8(14)3-2-4-9(10)15/h2-4H,5-7H2,1H3,(H,18,19)
InChIKeyNLUOFFHROHKNPF-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-6-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113257009
1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 114558542
1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63142723
1-(2-carbamoyl-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 79512519
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
(3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698081
(2,6-difluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80707647
1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146558
1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 81110258
(3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695295
(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125132297
3-methyl-1-(6-oxo-1H-pyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 114040074

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 115910022) is 1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2c(F)cccc2Br)C1.
What is the InChIKey of 1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NLUOFFHROHKNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c1-13(12(18)19)5-6-16(7-13)11(17)10-8(14)3-2-4-9(10)15/h2-4H,5-7H2,1H3,(H,18,19).
What are the key properties of 1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2-bromo-6-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-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115910022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).