tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidine-1-carboxylate

C23H27F2N3O5 — CID 170650536

IUPACtert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)C(F)C1
InChIInChI=1S/C23H27F2N3O5/c1-23(2,3)33-22(32)27-9-8-12(16(24)11-27)13-4-5-14-15(19(13)25)10-28(21(14)31)17-6-7-18(29)26-20(17)30/h4-5,12,16-17H,6-11H2,1-3H3,(H,26,29,30)
InChIKeyINZULGMPUUIOJX-UHFFFAOYSA-N
MW463.48 g/mol
LogP2.65
Rot. Bonds2

About tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 170650536) has the molecular formula C23H27F2N3O5 and a molecular weight of 463.48 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID170650536
Molecular FormulaC23H27F2N3O5
Molecular Weight463.48 g/mol
Exact Mass463.19
IUPAC Nametert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)C(F)C1
InChIInChI=1S/C23H27F2N3O5/c1-23(2,3)33-22(32)27-9-8-12(16(24)11-27)13-4-5-14-15(19(13)25)10-28(21(14)31)17-6-7-18(29)26-20(17)30/h4-5,12,16-17H,6-11H2,1-3H3,(H,26,29,30)
InChIKeyINZULGMPUUIOJX-UHFFFAOYSA-N
XLogP2.65
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 171641783
tert-butyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetate
CID 176695323
tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate
CID 167470457
tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate
CID 67336647
tert-butyl 4-[[4-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 155229360
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidine-1-carboxylate
CID 171098309
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
tert-butyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 172592088
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
tert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 172592325
tert-butyl N-[(1R,2R,4R)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-fluorocyclohexyl]carbamate
CID 170702237
3-[7-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166658367

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidine-1-carboxylate (CID 170650536) is tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)C(F)C1.
What is the InChIKey of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is INZULGMPUUIOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O5/c1-23(2,3)33-22(32)27-9-8-12(16(24)11-27)13-4-5-14-15(19(13)25)10-28(21(14)31)17-6-7-18(29)26-20(17)30/h4-5,12,16-17H,6-11H2,1-3H3,(H,26,29,30).
What are the key properties of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 463.48 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 170650536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).