methyl 2-bromo-3-(4-methyl-2,3-dioxopiperazin-1-yl)propanoate

C9H13BrN2O4 — CID 81100055

IUPACmethyl 2-bromo-3-(4-methyl-2,3-dioxopiperazin-1-yl)propanoate
SMILESCOC(=O)C(Br)CN1CCN(C)C(=O)C1=O
InChIInChI=1S/C9H13BrN2O4/c1-11-3-4-12(8(14)7(11)13)5-6(10)9(15)16-2/h6H,3-5H2,1-2H3
InChIKeyMDEQRUOOJKFKMT-UHFFFAOYSA-N
MW293.12 g/mol
LogP-0.78
Rot. Bonds3

About methyl 2-bromo-3-(4-methyl-2,3-dioxopiperazin-1-yl)propanoate

methyl 2-bromo-3-(4-methyl-2,3-dioxopiperazin-1-yl)propanoate (PubChem CID 81100055) has the molecular formula C9H13BrN2O4 and a molecular weight of 293.12 g/mol. Its IUPAC name is methyl 2-bromo-3-(4-methyl-2,3-dioxopiperazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(4-methyl-2,3-dioxopiperazin-1-yl)propanoate
PubChem CID81100055
Molecular FormulaC9H13BrN2O4
Molecular Weight293.12 g/mol
Exact Mass292.01
IUPAC Namemethyl 2-bromo-3-(4-methyl-2,3-dioxopiperazin-1-yl)propanoate
SMILESCOC(=O)C(Br)CN1CCN(C)C(=O)C1=O
InChIInChI=1S/C9H13BrN2O4/c1-11-3-4-12(8(14)7(11)13)5-6(10)9(15)16-2/h6H,3-5H2,1-2H3
InChIKeyMDEQRUOOJKFKMT-UHFFFAOYSA-N
XLogP-0.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(4-methyl-2,3-dioxopiperazin-1-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(4-methyl-2,3-dioxopiperazin-1-yl)propanoate (CID 81100055) is methyl 2-bromo-3-(4-methyl-2,3-dioxopiperazin-1-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(4-methyl-2,3-dioxopiperazin-1-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(4-methyl-2,3-dioxopiperazin-1-yl)propanoate is COC(=O)C(Br)CN1CCN(C)C(=O)C1=O.
What is the InChIKey of methyl 2-bromo-3-(4-methyl-2,3-dioxopiperazin-1-yl)propanoate?
The InChIKey is MDEQRUOOJKFKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O4/c1-11-3-4-12(8(14)7(11)13)5-6(10)9(15)16-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(4-methyl-2,3-dioxopiperazin-1-yl)propanoate?
methyl 2-bromo-3-(4-methyl-2,3-dioxopiperazin-1-yl)propanoate has a molecular weight of 293.12 g/mol, XLogP of -0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(4-methyl-2,3-dioxopiperazin-1-yl)propanoate is sourced from PubChem (CID 81100055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).