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

C12H13BrN2O5 — CID 106670643

IUPAC3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N2CC(O)C(O)C2)c(Br)c1
InChIInChI=1S/C12H13BrN2O5/c13-7-3-6(11(18)19)1-2-8(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)
InChIKeyXEYFAAKKWGVTCV-UHFFFAOYSA-N
MW345.15 g/mol
LogP0.72
Rot. Bonds2

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

3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid (PubChem CID 106670643) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is 3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
PubChem CID106670643
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N2CC(O)C(O)C2)c(Br)c1
InChIInChI=1S/C12H13BrN2O5/c13-7-3-6(11(18)19)1-2-8(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)
InChIKeyXEYFAAKKWGVTCV-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

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Related Compounds

4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 107814389
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
3-bromo-4-(cyclooctanecarbonylamino)benzoic acid
CID 65019429
2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid
CID 106670745
3-hydroxy-4-[(3-hydroxypiperidine-1-carbonyl)amino]benzoic acid
CID 61435039
2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670631
3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 66371089
4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 114679455
3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
CID 106216335
3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid
CID 107702612
3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 114679494

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid (CID 106670643) is 3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)N2CC(O)C(O)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid?
The InChIKey is XEYFAAKKWGVTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c13-7-3-6(11(18)19)1-2-8(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 3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid?
3-bromo-4-[(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 3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 106670643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).