4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid

C14H17BrN2O3 — CID 79181856

IUPAC4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCC1CN(C(=O)Nc2cc(Br)ccc2C(=O)O)CC1C
InChIInChI=1S/C14H17BrN2O3/c1-8-6-17(7-9(8)2)14(20)16-12-5-10(15)3-4-11(12)13(18)19/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyGTBCAIAKZYRWGN-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.27
Rot. Bonds2

About 4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid

4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid (PubChem CID 79181856) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
PubChem CID79181856
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCC1CN(C(=O)Nc2cc(Br)ccc2C(=O)O)CC1C
InChIInChI=1S/C14H17BrN2O3/c1-8-6-17(7-9(8)2)14(20)16-12-5-10(15)3-4-11(12)13(18)19/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyGTBCAIAKZYRWGN-UHFFFAOYSA-N
XLogP3.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]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

4-bromo-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 114679432
2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid
CID 55029999
4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid
CID 63625124
4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid
CID 61200340
1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720417
5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 62074012
2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid
CID 61186692
4-bromo-2-[(2-methylcyclopropyl)amino]benzoic acid
CID 114907267
(3S,5S)-N-(4-bromo-2-methylphenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 51945173
N-(5-bromo-2-pyrrolidin-1-ylphenyl)-4-hydroxy-3-methylpiperidine-1-carboxamide
CID 167768068
5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 62074359
4-bromo-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid
CID 61428540

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid (CID 79181856) is 4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid is CC1CN(C(=O)Nc2cc(Br)ccc2C(=O)O)CC1C.
What is the InChIKey of 4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid?
The InChIKey is GTBCAIAKZYRWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-8-6-17(7-9(8)2)14(20)16-12-5-10(15)3-4-11(12)13(18)19/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid?
4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid has a molecular weight of 341.21 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 79181856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).