tert-butyl 3-bromo-2,4-dioxopiperidine-1-carboxylate;tert-butyl 2,4-dioxopiperidine-1-carboxylate

C20H29BrN2O8 — CID 160906280

IUPACtert-butyl 3-bromo-2,4-dioxopiperidine-1-carboxylate;tert-butyl 2,4-dioxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(Br)C1=O.CC(C)(C)OC(=O)N1CCC(=O)CC1=O
InChIInChI=1S/C10H14BrNO4.C10H15NO4/c1-10(2,3)16-9(15)12-5-4-6(13)7(11)8(12)14;1-10(2,3)15-9(14)11-5-4-7(12)6-8(11)13/h7H,4-5H2,1-3H3;4-6H2,1-3H3
InChIKeySQEIUOXZNABINK-UHFFFAOYSA-N
MW505.36 g/mol
LogP2.60
Rot. Bonds

About tert-butyl 3-bromo-2,4-dioxopiperidine-1-carboxylate;tert-butyl 2,4-dioxopiperidine-1-carboxylate

tert-butyl 3-bromo-2,4-dioxopiperidine-1-carboxylate;tert-butyl 2,4-dioxopiperidine-1-carboxylate (PubChem CID 160906280) has the molecular formula C20H29BrN2O8 and a molecular weight of 505.36 g/mol. Its IUPAC name is tert-butyl 3-bromo-2,4-dioxopiperidine-1-carboxylate;tert-butyl 2,4-dioxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2,4-dioxopiperidine-1-carboxylate;tert-butyl 2,4-dioxopiperidine-1-carboxylate
PubChem CID160906280
Molecular FormulaC20H29BrN2O8
Molecular Weight505.36 g/mol
Exact Mass504.11
IUPAC Nametert-butyl 3-bromo-2,4-dioxopiperidine-1-carboxylate;tert-butyl 2,4-dioxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(Br)C1=O.CC(C)(C)OC(=O)N1CCC(=O)CC1=O
InChIInChI=1S/C10H14BrNO4.C10H15NO4/c1-10(2,3)16-9(15)12-5-4-6(13)7(11)8(12)14;1-10(2,3)15-9(14)11-5-4-7(12)6-8(11)13/h7H,4-5H2,1-3H3;4-6H2,1-3H3
InChIKeySQEIUOXZNABINK-UHFFFAOYSA-N
XLogP2.60
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate
CID 86276594
tert-butyl 3-(2-cyclopropyl-2-oxoethyl)-2,4-dioxopiperidine-1-carboxylate
CID 101043281
tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate
CID 156755217
tert-butyl 3-methyl-2-oxopiperidine-1-carboxylate
CID 10846260
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate
CID 157302779
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate
CID 77452835
tert-butyl (3R)-3-amino-2-oxopiperidine-1-carboxylate
CID 131152423
tert-butyl 2-oxo-5-propylazepane-1-carboxylate
CID 25116621
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
1-prop-1-en-2-ylpiperidine-2,4-dione
CID 143515185
ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
CID 101100447

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2,4-dioxopiperidine-1-carboxylate;tert-butyl 2,4-dioxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-2,4-dioxopiperidine-1-carboxylate;tert-butyl 2,4-dioxopiperidine-1-carboxylate (CID 160906280) is tert-butyl 3-bromo-2,4-dioxopiperidine-1-carboxylate;tert-butyl 2,4-dioxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-2,4-dioxopiperidine-1-carboxylate;tert-butyl 2,4-dioxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-2,4-dioxopiperidine-1-carboxylate;tert-butyl 2,4-dioxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)C(Br)C1=O.CC(C)(C)OC(=O)N1CCC(=O)CC1=O.
What is the InChIKey of tert-butyl 3-bromo-2,4-dioxopiperidine-1-carboxylate;tert-butyl 2,4-dioxopiperidine-1-carboxylate?
The InChIKey is SQEIUOXZNABINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO4.C10H15NO4/c1-10(2,3)16-9(15)12-5-4-6(13)7(11)8(12)14;1-10(2,3)15-9(14)11-5-4-7(12)6-8(11)13/h7H,4-5H2,1-3H3;4-6H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-2,4-dioxopiperidine-1-carboxylate;tert-butyl 2,4-dioxopiperidine-1-carboxylate?
tert-butyl 3-bromo-2,4-dioxopiperidine-1-carboxylate;tert-butyl 2,4-dioxopiperidine-1-carboxylate has a molecular weight of 505.36 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2,4-dioxopiperidine-1-carboxylate;tert-butyl 2,4-dioxopiperidine-1-carboxylate is sourced from PubChem (CID 160906280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).