3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid

C11H12BrNO3 — CID 131317777

IUPAC3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid
SMILESO=C(O)c1cc(Br)c(O)c([C@@H]2CCCN2)c1
InChIInChI=1S/C11H12BrNO3/c12-8-5-6(11(15)16)4-7(10(8)14)9-2-1-3-13-9/h4-5,9,13-14H,1-3H2,(H,15,16)/t9-/m0/s1
InChIKeyHYKRKRUUOFMXQR-VIFPVBQESA-N
MW286.12 g/mol
LogP2.28
Rot. Bonds2

About 3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid

3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid (PubChem CID 131317777) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid
PubChem CID131317777
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid
SMILESO=C(O)c1cc(Br)c(O)c([C@@H]2CCCN2)c1
InChIInChI=1S/C11H12BrNO3/c12-8-5-6(11(15)16)4-7(10(8)14)9-2-1-3-13-9/h4-5,9,13-14H,1-3H2,(H,15,16)/t9-/m0/s1
InChIKeyHYKRKRUUOFMXQR-VIFPVBQESA-N
XLogP2.28
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[(2S)-pyrrolidin-2-yl]phenol
CID 66519675
6-bromo-2,3-difluoro-4-pyrrolidin-2-ylphenol
CID 117445443
3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile
CID 131346638
3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid
CID 66519198
4-bromo-2-methyl-6-pyrrolidin-2-ylphenol
CID 117393322
3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride
CID 66519532
2,4,6-tribromo-3-[(2R)-pyrrolidin-2-yl]phenol
CID 131482992
3-fluoro-5-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride
CID 162344515
2-[(2R)-azetidin-2-yl]-6-bromo-4-fluorophenol
CID 130983518
2-(azetidin-2-yl)-6-bromo-4-fluorophenol
CID 131124098
3-bromo-2-fluoro-6-[(2R)-pyrrolidin-2-yl]phenol
CID 131052061
2,4-dihydroxy-5-piperidin-2-ylbenzoic acid
CID 117346375

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid?
The IUPAC name of 3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid (CID 131317777) is 3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid.
What is the SMILES notation for 3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid?
The canonical SMILES for 3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid is O=C(O)c1cc(Br)c(O)c([C@@H]2CCCN2)c1.
What is the InChIKey of 3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid?
The InChIKey is HYKRKRUUOFMXQR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12BrNO3/c12-8-5-6(11(15)16)4-7(10(8)14)9-2-1-3-13-9/h4-5,9,13-14H,1-3H2,(H,15,16)/t9-/m0/s1.
What are the key properties of 3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid?
3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid has a molecular weight of 286.12 g/mol, XLogP of 2.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid is sourced from PubChem (CID 131317777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).