4-(6-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid

C12H12BrN3O3 — CID 170168293

IUPAC4-(6-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2noc3cc(Br)ccc23)CC1
InChIInChI=1S/C12H12BrN3O3/c13-8-1-2-9-10(7-8)19-14-11(9)15-3-5-16(6-4-15)12(17)18/h1-2,7H,3-6H2,(H,17,18)
InChIKeyVRYULQKYUWQVGQ-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.39
Rot. Bonds1

About 4-(6-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid

4-(6-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid (PubChem CID 170168293) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 4-(6-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid
PubChem CID170168293
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name4-(6-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2noc3cc(Br)ccc23)CC1
InChIInChI=1S/C12H12BrN3O3/c13-8-1-2-9-10(7-8)19-14-11(9)15-3-5-16(6-4-15)12(17)18/h1-2,7H,3-6H2,(H,17,18)
InChIKeyVRYULQKYUWQVGQ-UHFFFAOYSA-N
XLogP2.39
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-formyl-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid
CID 170168216
tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate
CID 139415832
1-(6-bromo-1,2-benzoxazol-3-yl)-1,3-diazinane-2,4-dione
CID 166116669
4-(6-bromo-1H-indol-3-yl)piperazine-1-carboxylic acid
CID 170350379
6-bromo-1-benzofuran-3-carboxylic acid
CID 71743436
1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 127028216
(5-bromo-2-hydroxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17452341
4-(6-acetyl-7-bromoquinazolin-4-yl)piperazine-1-carboxylic acid
CID 155267423
3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-6-methyl-1,2-benzoxazole
CID 67518371
1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 127028536
(2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1254100
3-(4-methylpiperidin-1-yl)-1,2-benzoxazol-6-amine
CID 84694819

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(6-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid (CID 170168293) is 4-(6-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(6-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(6-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2noc3cc(Br)ccc23)CC1.
What is the InChIKey of 4-(6-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid?
The InChIKey is VRYULQKYUWQVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c13-8-1-2-9-10(7-8)19-14-11(9)15-3-5-16(6-4-15)12(17)18/h1-2,7H,3-6H2,(H,17,18).
What are the key properties of 4-(6-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid?
4-(6-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid has a molecular weight of 326.15 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 170168293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).