tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate

C21H26N4O6 — CID 170978800

IUPACtert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2oc(=O)n3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C21H26N4O6/c1-21(2,3)31-19(28)24-11-9-23(10-12-24)13-5-4-6-14-17(13)30-20(29)25(14)15-7-8-16(26)22-18(15)27/h4-6,15H,7-12H2,1-3H3,(H,22,26,27)
InChIKeyBGUWXHOAALLTMI-UHFFFAOYSA-N
MW430.46 g/mol
LogP1.63
Rot. Bonds2

About tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate

tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate (PubChem CID 170978800) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate
PubChem CID170978800
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Nametert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2oc(=O)n3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C21H26N4O6/c1-21(2,3)31-19(28)24-11-9-23(10-12-24)13-5-4-6-14-17(13)30-20(29)25(14)15-7-8-16(26)22-18(15)27/h4-6,15H,7-12H2,1-3H3,(H,22,26,27)
InChIKeyBGUWXHOAALLTMI-UHFFFAOYSA-N
XLogP1.63
TPSA114.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde
CID 168874674
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carboxylate
CID 135147127
3-(7-hydroxy-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 155177543
tert-butyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 170408492
3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 138695883
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazine-1-carboxylate
CID 155438203
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-7-yl]-1,4-diazepane-1-carboxylate
CID 176561165
tert-butyl N-[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propyl]carbamate
CID 138694928
3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 176736401
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156508255
3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 171781790
tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164567394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate (CID 170978800) is tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3c2oc(=O)n3C2CCC(=O)NC2=O)CC1.
What is the InChIKey of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate?
The InChIKey is BGUWXHOAALLTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-21(2,3)31-19(28)24-11-9-23(10-12-24)13-5-4-6-14-17(13)30-20(29)25(14)15-7-8-16(26)22-18(15)27/h4-6,15H,7-12H2,1-3H3,(H,22,26,27).
What are the key properties of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170978800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).