(2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid

C12H11BrFNO3 — CID 104939537

IUPAC(2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1c(F)cccc1Br
InChIInChI=1S/C12H11BrFNO3/c13-7-3-1-4-8(14)10(7)11(16)15-6-2-5-9(15)12(17)18/h1,3-4,9H,2,5-6H2,(H,17,18)/t9-/m0/s1
InChIKeyZPXAIYNVONRZFE-VIFPVBQESA-N
MW316.13 g/mol
LogP2.28
Rot. Bonds2

About (2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 104939537) has the molecular formula C12H11BrFNO3 and a molecular weight of 316.13 g/mol. Its IUPAC name is (2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID104939537
Molecular FormulaC12H11BrFNO3
Molecular Weight316.13 g/mol
Exact Mass314.99
IUPAC Name(2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1c(F)cccc1Br
InChIInChI=1S/C12H11BrFNO3/c13-7-3-1-4-8(14)10(7)11(16)15-6-2-5-9(15)12(17)18/h1,3-4,9H,2,5-6H2,(H,17,18)/t9-/m0/s1
InChIKeyZPXAIYNVONRZFE-VIFPVBQESA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-bromo-6-fluorophenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 114559410
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone
CID 115678205
(2-bromo-6-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104939562
1-(2-fluoro-6-methoxybenzoyl)piperidine-2-carboxylic acid
CID 65432630
1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid
CID 107948932
1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid
CID 65433605
2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid
CID 114558491
(2S)-1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 82815286
(2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 114561150
(2S)-1-(2,6-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 42256587
(2-bromo-6-fluorophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 115679088
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid (CID 104939537) is (2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1c(F)cccc1Br.
What is the InChIKey of (2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZPXAIYNVONRZFE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11BrFNO3/c13-7-3-1-4-8(14)10(7)11(16)15-6-2-5-9(15)12(17)18/h1,3-4,9H,2,5-6H2,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 316.13 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104939537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).