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

C23H25N3O4 — CID 168516136

IUPACtert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C23H25N3O4/c1-23(2,3)30-22(29)25-14-12-24(13-15-25)16-8-10-17(11-9-16)26-20(27)18-6-4-5-7-19(18)21(26)28/h4-11H,12-15H2,1-3H3
InChIKeyWPCCVSZMMGORKB-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.54
Rot. Bonds2

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

tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate (PubChem CID 168516136) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
PubChem CID168516136
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nametert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C23H25N3O4/c1-23(2,3)30-22(29)25-14-12-24(13-15-25)16-8-10-17(11-9-16)26-20(27)18-6-4-5-7-19(18)21(26)28/h4-11H,12-15H2,1-3H3
InChIKeyWPCCVSZMMGORKB-UHFFFAOYSA-N
XLogP3.54
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.54
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-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168517850
2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168518953
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 168518895
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-[4-(2H-oxazet-4-yl)phenyl]piperazine-1-carboxylate
CID 142155750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate (CID 168516136) is tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is WPCCVSZMMGORKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-23(2,3)30-22(29)25-14-12-24(13-15-25)16-8-10-17(11-9-16)26-20(27)18-6-4-5-7-19(18)21(26)28/h4-11H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 168516136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).