[3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid

C15H22BBrN2O4 — CID 53216549

IUPAC[3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Br)cc(B(O)O)c2)CC1
InChIInChI=1S/C15H22BBrN2O4/c1-15(2,3)23-14(20)19-6-4-18(5-7-19)13-9-11(16(21)22)8-12(17)10-13/h8-10,21-22H,4-7H2,1-3H3
InChIKeyVCAMDOSUSYAJLG-UHFFFAOYSA-N
MW385.07 g/mol
LogP1.19
Rot. Bonds2

About [3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid

[3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid (PubChem CID 53216549) has the molecular formula C15H22BBrN2O4 and a molecular weight of 385.07 g/mol. Its IUPAC name is [3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid
PubChem CID53216549
Molecular FormulaC15H22BBrN2O4
Molecular Weight385.07 g/mol
Exact Mass384.09
IUPAC Name[3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Br)cc(B(O)O)c2)CC1
InChIInChI=1S/C15H22BBrN2O4/c1-15(2,3)23-14(20)19-6-4-18(5-7-19)13-9-11(16(21)22)8-12(17)10-13/h8-10,21-22H,4-7H2,1-3H3
InChIKeyVCAMDOSUSYAJLG-UHFFFAOYSA-N
XLogP1.19
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.07
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate
CID 102814349
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate
CID 175066226
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid?
The IUPAC name of [3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid (CID 53216549) is [3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid.
What is the SMILES notation for [3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid?
The canonical SMILES for [3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid is CC(C)(C)OC(=O)N1CCN(c2cc(Br)cc(B(O)O)c2)CC1.
What is the InChIKey of [3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid?
The InChIKey is VCAMDOSUSYAJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BBrN2O4/c1-15(2,3)23-14(20)19-6-4-18(5-7-19)13-9-11(16(21)22)8-12(17)10-13/h8-10,21-22H,4-7H2,1-3H3.
What are the key properties of [3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid?
[3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid has a molecular weight of 385.07 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid is sourced from PubChem (CID 53216549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).