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

C22H27FN4O6 — CID 134414210

IUPACtert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc3c(cc2F)C(O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C22H27FN4O6/c1-22(2,3)33-21(32)26-8-6-25(7-9-26)16-11-13-12(10-14(16)23)19(30)27(20(13)31)15-4-5-17(28)24-18(15)29/h10-11,15,19,30H,4-9H2,1-3H3,(H,24,28,29)
InChIKeyAKKDNIQCDHZJEL-UHFFFAOYSA-N
MW462.48 g/mol
LogP1.13
Rot. Bonds2

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

tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperazine-1-carboxylate (PubChem CID 134414210) has the molecular formula C22H27FN4O6 and a molecular weight of 462.48 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperazine-1-carboxylate
PubChem CID134414210
Molecular FormulaC22H27FN4O6
Molecular Weight462.48 g/mol
Exact Mass462.19
IUPAC Nametert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc3c(cc2F)C(O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C22H27FN4O6/c1-22(2,3)33-21(32)26-8-6-25(7-9-26)16-11-13-12(10-14(16)23)19(30)27(20(13)31)15-4-5-17(28)24-18(15)29/h10-11,15,19,30H,4-9H2,1-3H3,(H,24,28,29)
InChIKeyAKKDNIQCDHZJEL-UHFFFAOYSA-N
XLogP1.13
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperazine-1-carboxylate (CID 134414210) is tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc3c(cc2F)C(O)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperazine-1-carboxylate?
The InChIKey is AKKDNIQCDHZJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O6/c1-22(2,3)33-21(32)26-8-6-25(7-9-26)16-11-13-12(10-14(16)23)19(30)27(20(13)31)15-4-5-17(28)24-18(15)29/h10-11,15,19,30H,4-9H2,1-3H3,(H,24,28,29).
What are the key properties of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperazine-1-carboxylate has a molecular weight of 462.48 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134414210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).