3-[(5-bromo-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylic acid

C12H12BrN3O3 — CID 174193660

IUPAC3-[(5-bromo-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2nc3cc(Br)ccc3o2)C1
InChIInChI=1S/C12H12BrN3O3/c13-7-1-2-10-9(5-7)15-11(19-10)14-8-3-4-16(6-8)12(17)18/h1-2,5,8H,3-4,6H2,(H,14,15)(H,17,18)
InChIKeyHSXQJKSOHLROKT-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.75
Rot. Bonds2

About 3-[(5-bromo-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylic acid

3-[(5-bromo-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylic acid (PubChem CID 174193660) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 3-[(5-bromo-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromo-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylic acid
PubChem CID174193660
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name3-[(5-bromo-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2nc3cc(Br)ccc3o2)C1
InChIInChI=1S/C12H12BrN3O3/c13-7-1-2-10-9(5-7)15-11(19-10)14-8-3-4-16(6-8)12(17)18/h1-2,5,8H,3-4,6H2,(H,14,15)(H,17,18)
InChIKeyHSXQJKSOHLROKT-UHFFFAOYSA-N
XLogP2.75
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(5-bromo-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylic acid (CID 174193660) is 3-[(5-bromo-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(5-bromo-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(5-bromo-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(Nc2nc3cc(Br)ccc3o2)C1.
What is the InChIKey of 3-[(5-bromo-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylic acid?
The InChIKey is HSXQJKSOHLROKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c13-7-1-2-10-9(5-7)15-11(19-10)14-8-3-4-16(6-8)12(17)18/h1-2,5,8H,3-4,6H2,(H,14,15)(H,17,18).
What are the key properties of 3-[(5-bromo-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylic acid?
3-[(5-bromo-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylic acid has a molecular weight of 326.15 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174193660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).