2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid

C13H15BrN2O3 — CID 102779861

IUPAC2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
SMILESCC1CCNC1C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H15BrN2O3/c1-7-4-5-15-11(7)12(17)16-8-2-3-10(14)9(6-8)13(18)19/h2-3,6-7,11,15H,4-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyBDOWSFDPENOVAJ-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.08
Rot. Bonds3

About 2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid

2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid (PubChem CID 102779861) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
PubChem CID102779861
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
SMILESCC1CCNC1C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H15BrN2O3/c1-7-4-5-15-11(7)12(17)16-8-2-3-10(14)9(6-8)13(18)19/h2-3,6-7,11,15H,4-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyBDOWSFDPENOVAJ-UHFFFAOYSA-N
XLogP2.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(cyclobutanecarbonylamino)benzoic acid
CID 115295680
N-(3-bromo-4-iodophenyl)-3-methylpiperidine-2-carboxamide
CID 114262076
N-(3-bromo-4-fluorophenyl)-3-methylpiperidine-2-carboxamide
CID 107068566
2-bromo-5-(piperidine-2-carbonylamino)benzoic acid
CID 115296363
N-(3-acetamidophenyl)-3-methylpyrrolidine-2-carboxamide
CID 102777091
5-methyl-2-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 102778964
3-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide
CID 102777495
3-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 102777058
2-methyl-2-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]propanoic acid
CID 102779763
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylpyrrolidine-2-carboxamide
CID 102779041
N-(3-carbamoyl-4-fluorophenyl)-3-methylpiperidine-2-carboxamide
CID 107067383
3-methyl-N-[4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide
CID 102778022

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid (CID 102779861) is 2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid is CC1CCNC1C(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid?
The InChIKey is BDOWSFDPENOVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-7-4-5-15-11(7)12(17)16-8-2-3-10(14)9(6-8)13(18)19/h2-3,6-7,11,15H,4-5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid?
2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid has a molecular weight of 327.18 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 102779861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).