2-bromo-5-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid

C12H13BrN2O4 — CID 115296411

IUPAC2-bromo-5-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2CC(O)CN2)ccc1Br
InChIInChI=1S/C12H13BrN2O4/c13-9-2-1-6(3-8(9)12(18)19)15-11(17)10-4-7(16)5-14-10/h1-3,7,10,14,16H,4-5H2,(H,15,17)(H,18,19)
InChIKeyLLQRMJCAJQNEON-UHFFFAOYSA-N
MW329.15 g/mol
LogP0.81
Rot. Bonds3

About 2-bromo-5-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid

2-bromo-5-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid (PubChem CID 115296411) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 2-bromo-5-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid
PubChem CID115296411
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name2-bromo-5-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2CC(O)CN2)ccc1Br
InChIInChI=1S/C12H13BrN2O4/c13-9-2-1-6(3-8(9)12(18)19)15-11(17)10-4-7(16)5-14-10/h1-3,7,10,14,16H,4-5H2,(H,15,17)(H,18,19)
InChIKeyLLQRMJCAJQNEON-UHFFFAOYSA-N
XLogP0.81
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43120817
2-bromo-5-(piperidine-2-carbonylamino)benzoic acid
CID 115296363
3-bromo-2-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid
CID 63113301
N-[4-(carbamoylamino)phenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43711133
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119713267
2-bromo-5-(cyclobutanecarbonylamino)benzoic acid
CID 115295680
methyl 4-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2-methylbenzoate
CID 119775407
4-hydroxy-N-(3-iodophenyl)pyrrolidine-2-carboxamide
CID 43124625
4-hydroxy-N-(1H-indol-5-yl)pyrrolidine-2-carboxamide
CID 61250261
2-bromo-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 102779861
2-bromo-4-(pyrrolidine-2-carbonylamino)benzoic acid
CID 123473480
N-(4-acetamido-3-chlorophenyl)-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119700281

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2-bromo-5-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid (CID 115296411) is 2-bromo-5-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid is O=C(O)c1cc(NC(=O)C2CC(O)CN2)ccc1Br.
What is the InChIKey of 2-bromo-5-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid?
The InChIKey is LLQRMJCAJQNEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c13-9-2-1-6(3-8(9)12(18)19)15-11(17)10-4-7(16)5-14-10/h1-3,7,10,14,16H,4-5H2,(H,15,17)(H,18,19).
What are the key properties of 2-bromo-5-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid?
2-bromo-5-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid has a molecular weight of 329.15 g/mol, XLogP of 0.81, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 115296411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).