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

C12H13BrN2O5 — CID 107814389

IUPAC4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)N2CC(O)C(O)C2)c1
InChIInChI=1S/C12H13BrN2O5/c13-7-2-1-6(11(18)19)3-8(7)14-12(20)15-4-9(16)10(17)5-15/h1-3,9-10,16-17H,4-5H2,(H,14,20)(H,18,19)
InChIKeyLNRHBBNUTPZDII-UHFFFAOYSA-N
MW345.15 g/mol
LogP0.72
Rot. Bonds2

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

4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid (PubChem CID 107814389) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is 4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
PubChem CID107814389
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)N2CC(O)C(O)C2)c1
InChIInChI=1S/C12H13BrN2O5/c13-7-2-1-6(11(18)19)3-8(7)14-12(20)15-4-9(16)10(17)5-15/h1-3,9-10,16-17H,4-5H2,(H,14,20)(H,18,19)
InChIKeyLNRHBBNUTPZDII-UHFFFAOYSA-N
XLogP0.72
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-bromo-3-[(3,4-dihydroxypyrrolidine-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

3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670643
4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 107814227
4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 107814374
4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 107814220
4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 107814149
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid
CID 114003825
4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 107813922
4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 107814051
4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid
CID 91686982
1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720417

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid (CID 107814389) is 4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid is O=C(O)c1ccc(Br)c(NC(=O)N2CC(O)C(O)C2)c1.
What is the InChIKey of 4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid?
The InChIKey is LNRHBBNUTPZDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c13-7-2-1-6(11(18)19)3-8(7)14-12(20)15-4-9(16)10(17)5-15/h1-3,9-10,16-17H,4-5H2,(H,14,20)(H,18,19).
What are the key properties of 4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid?
4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid has a molecular weight of 345.15 g/mol, XLogP of 0.72, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107814389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).