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

C12H13BrN2O4 — CID 63113301

IUPAC3-bromo-2-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cccc(Br)c1NC(=O)C1CC(O)CN1
InChIInChI=1S/C12H13BrN2O4/c13-8-3-1-2-7(12(18)19)10(8)15-11(17)9-4-6(16)5-14-9/h1-3,6,9,14,16H,4-5H2,(H,15,17)(H,18,19)
InChIKeyOHZFERTZHRTJCY-UHFFFAOYSA-N
MW329.15 g/mol
LogP0.81
Rot. Bonds3

About 3-bromo-2-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid

3-bromo-2-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid (PubChem CID 63113301) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 3-bromo-2-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid
PubChem CID63113301
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name3-bromo-2-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cccc(Br)c1NC(=O)C1CC(O)CN1
InChIInChI=1S/C12H13BrN2O4/c13-8-3-1-2-7(12(18)19)10(8)15-11(17)9-4-6(16)5-14-9/h1-3,6,9,14,16H,4-5H2,(H,15,17)(H,18,19)
InChIKeyOHZFERTZHRTJCY-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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-bromo-2-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid (CID 63113301) is 3-bromo-2-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid is O=C(O)c1cccc(Br)c1NC(=O)C1CC(O)CN1.
What is the InChIKey of 3-bromo-2-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid?
The InChIKey is OHZFERTZHRTJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c13-8-3-1-2-7(12(18)19)10(8)15-11(17)9-4-6(16)5-14-9/h1-3,6,9,14,16H,4-5H2,(H,15,17)(H,18,19).
What are the key properties of 3-bromo-2-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid?
3-bromo-2-[(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 3-bromo-2-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63113301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).