tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate

C23H24BrN3O4 — CID 168517850

IUPACtert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3C(=O)c4ccccc4C3=O)cc2Br)CC1
InChIInChI=1S/C23H24BrN3O4/c1-23(2,3)31-22(30)26-12-10-25(11-13-26)19-9-8-15(14-18(19)24)27-20(28)16-6-4-5-7-17(16)21(27)29/h4-9,14H,10-13H2,1-3H3
InChIKeyZEXHZJIPZWFMET-UHFFFAOYSA-N
MW486.37 g/mol
LogP4.31
Rot. Bonds2

About tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate (PubChem CID 168517850) has the molecular formula C23H24BrN3O4 and a molecular weight of 486.37 g/mol. Its IUPAC name is tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
PubChem CID168517850
Molecular FormulaC23H24BrN3O4
Molecular Weight486.37 g/mol
Exact Mass485.10
IUPAC Nametert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3C(=O)c4ccccc4C3=O)cc2Br)CC1
InChIInChI=1S/C23H24BrN3O4/c1-23(2,3)31-22(30)26-12-10-25(11-13-26)19-9-8-15(14-18(19)24)27-20(28)16-6-4-5-7-17(16)21(27)29/h4-9,14H,10-13H2,1-3H3
InChIKeyZEXHZJIPZWFMET-UHFFFAOYSA-N
XLogP4.31
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate
CID 142407629
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
dimethyl 3-[3-bromo-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633740
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 168518895
tert-butyl 4-[4-[(1-amino-2-chloroethylidene)amino]-2-bromophenyl]piperazine-1-carboxylate
CID 169367354

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate (CID 168517850) is tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N3C(=O)c4ccccc4C3=O)cc2Br)CC1.
What is the InChIKey of tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is ZEXHZJIPZWFMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O4/c1-23(2,3)31-22(30)26-12-10-25(11-13-26)19-9-8-15(14-18(19)24)27-20(28)16-6-4-5-7-17(16)21(27)29/h4-9,14H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 486.37 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 168517850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).