4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid

C13H16BrNO2 — CID 63219556

IUPAC4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid
SMILESCC1(C)CCCN1c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-13(2)6-3-7-15(13)11-8-9(14)4-5-10(11)12(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyRZFGOSNXWQYSDO-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.53
Rot. Bonds2

About 4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid

4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid (PubChem CID 63219556) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid
PubChem CID63219556
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid
SMILESCC1(C)CCCN1c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-13(2)6-3-7-15(13)11-8-9(14)4-5-10(11)12(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyRZFGOSNXWQYSDO-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic 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

(E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 55162126
5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline
CID 63216322
2-(8-azaspiro[4.5]decan-8-yl)-4-bromobenzoic acid
CID 63535654
2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid
CID 79695253
1-[4-bromo-2-(3,3-dimethylpiperidin-1-yl)phenyl]ethanone
CID 82967138
2-amino-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid
CID 63219128
N-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 63217536
5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid
CID 114895703
2-(2,2-dimethylpyrrolidin-1-yl)-6-methylpyridine-3-carboxylic acid
CID 63219009
(4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 113296065
4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid
CID 63219460
1-[2-amino-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone
CID 104528829

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid (CID 63219556) is 4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid is CC1(C)CCCN1c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid?
The InChIKey is RZFGOSNXWQYSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-13(2)6-3-7-15(13)11-8-9(14)4-5-10(11)12(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid?
4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid has a molecular weight of 298.18 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 63219556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).