5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid

C14H17BrN2O3 — CID 106318917

IUPAC5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
SMILESCNC(=O)C1(C)CCN(c2ccc(Br)cc2C(=O)O)C1
InChIInChI=1S/C14H17BrN2O3/c1-14(13(20)16-2)5-6-17(8-14)11-4-3-9(15)7-10(11)12(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyJSYOOBJVWJCKNY-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.11
Rot. Bonds3

About 5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid

5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 106318917) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
PubChem CID106318917
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
SMILESCNC(=O)C1(C)CCN(c2ccc(Br)cc2C(=O)O)C1
InChIInChI=1S/C14H17BrN2O3/c1-14(13(20)16-2)5-6-17(8-14)11-4-3-9(15)7-10(11)12(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyJSYOOBJVWJCKNY-UHFFFAOYSA-N
XLogP2.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 106321390
1-(2-carbamothioyl-4-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318502
5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
CID 79694751
1-[4-(aminomethyl)-2-methylphenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319231
1-[4-chloro-2-(hydroxymethyl)phenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319086
5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid
CID 114082441
1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317750
1-(2-amino-4-sulfamoylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317628
1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318487
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877
1-(2-amino-5-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317647
1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150510

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid (CID 106318917) is 5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid is CNC(=O)C1(C)CCN(c2ccc(Br)cc2C(=O)O)C1.
What is the InChIKey of 5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is JSYOOBJVWJCKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-14(13(20)16-2)5-6-17(8-14)11-4-3-9(15)7-10(11)12(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid?
5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 341.21 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 106318917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).