2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid

C13H15BrN2O3 — CID 113281211

IUPAC2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCC1CCCN1C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H15BrN2O3/c1-8-3-2-6-16(8)13(19)15-9-4-5-11(14)10(7-9)12(17)18/h4-5,7-8H,2-3,6H2,1H3,(H,15,19)(H,17,18)
InChIKeyFWUQKAYWCVEFRC-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.16
Rot. Bonds2

About 2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid

2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid (PubChem CID 113281211) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
PubChem CID113281211
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCC1CCCN1C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H15BrN2O3/c1-8-3-2-6-16(8)13(19)15-9-4-5-11(14)10(7-9)12(17)18/h4-5,7-8H,2-3,6H2,1H3,(H,15,19)(H,17,18)
InChIKeyFWUQKAYWCVEFRC-UHFFFAOYSA-N
XLogP3.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 115296961
(2S)-N-(4-bromo-3-methylphenyl)-2-methylpiperidine-1-carboxamide
CID 51944453
2,3-dimethyl-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63022107
3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63112365
2-bromo-5-(piperidine-1-carbonylamino)benzoic acid
CID 115295940
5-(azocane-1-carbonylamino)-2-bromobenzoic acid
CID 115296680
(2R)-N-(4-fluorophenyl)-2-methylpyrrolidine-1-carboxamide
CID 90883663
2-chloro-5-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 62123451
5-bromo-2-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 62074188
2-bromo-5-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid
CID 115296693
2-bromo-5-(cyclobutanecarbonylamino)benzoic acid
CID 115295680
2-methyl-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 23823514

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid (CID 113281211) is 2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid is CC1CCCN1C(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The InChIKey is FWUQKAYWCVEFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8-3-2-6-16(8)13(19)15-9-4-5-11(14)10(7-9)12(17)18/h4-5,7-8H,2-3,6H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid has a molecular weight of 327.18 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 113281211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).