[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl] piperazine-1-carboxylate

C22H25FN4O6 — CID 175899581

IUPAC[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl] piperazine-1-carboxylate
SMILESCC(C)(C)c1c(OC(=O)N2CCNCC2)cc(F)c2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H25FN4O6/c1-22(2,3)17-13(33-21(32)26-8-6-24-7-9-26)10-11(23)15-16(17)20(31)27(19(15)30)12-4-5-14(28)25-18(12)29/h10,12,24H,4-9H2,1-3H3,(H,25,28,29)
InChIKeyPYOMVRQTZBZQBZ-UHFFFAOYSA-N
MW460.46 g/mol
LogP0.93
Rot. Bonds2

About [4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl] piperazine-1-carboxylate

[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl] piperazine-1-carboxylate (PubChem CID 175899581) has the molecular formula C22H25FN4O6 and a molecular weight of 460.46 g/mol. Its IUPAC name is [4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl] piperazine-1-carboxylate
PubChem CID175899581
Molecular FormulaC22H25FN4O6
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl] piperazine-1-carboxylate
SMILESCC(C)(C)c1c(OC(=O)N2CCNCC2)cc(F)c2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H25FN4O6/c1-22(2,3)17-13(33-21(32)26-8-6-24-7-9-26)10-11(23)15-16(17)20(31)27(19(15)30)12-4-5-14(28)25-18(12)29/h10,12,24H,4-9H2,1-3H3,(H,25,28,29)
InChIKeyPYOMVRQTZBZQBZ-UHFFFAOYSA-N
XLogP0.93
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methylisoindole-1,3-dione
CID 131999738
2-(2,6-dioxopiperidin-3-yl)-4-(2-oxo-2-piperazin-1-ylethoxy)isoindole-1,3-dione
CID 155292507
tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 171393671
tert-butyl 7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 167417615
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carboxylate
CID 135147127
tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazine-1-carboxylate
CID 151282849
2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-oxo-2-piperazin-1-ylethyl)amino]butylamino]isoindole-1,3-dione
CID 175840433
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-N-methyl-2-piperazin-1-ylpropanamide
CID 175819386
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carboxylate
CID 134413948
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(2S)-2-methylpiperazin-1-yl]isoindole-1,3-dione
CID 171158274
tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidine-1-carboxylate
CID 162482506
tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidine-1-carboxylate
CID 170701502

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl] piperazine-1-carboxylate?
The IUPAC name of [4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl] piperazine-1-carboxylate (CID 175899581) is [4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl] piperazine-1-carboxylate.
What is the SMILES notation for [4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl] piperazine-1-carboxylate?
The canonical SMILES for [4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl] piperazine-1-carboxylate is CC(C)(C)c1c(OC(=O)N2CCNCC2)cc(F)c2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of [4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl] piperazine-1-carboxylate?
The InChIKey is PYOMVRQTZBZQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O6/c1-22(2,3)17-13(33-21(32)26-8-6-24-7-9-26)10-11(23)15-16(17)20(31)27(19(15)30)12-4-5-14(28)25-18(12)29/h10,12,24H,4-9H2,1-3H3,(H,25,28,29).
What are the key properties of [4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl] piperazine-1-carboxylate?
[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl] piperazine-1-carboxylate has a molecular weight of 460.46 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl] piperazine-1-carboxylate is sourced from PubChem (CID 175899581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).