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

C10H15BrN2O4 — CID 81092285

IUPACmethyl 2-bromo-3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanoate
SMILESCCN1CCN(CC(Br)C(=O)OC)C(=O)C1=O
InChIInChI=1S/C10H15BrN2O4/c1-3-12-4-5-13(9(15)8(12)14)6-7(11)10(16)17-2/h7H,3-6H2,1-2H3
InChIKeyKMTWXBNUDNRCRG-UHFFFAOYSA-N
MW307.14 g/mol
LogP-0.39
Rot. Bonds4

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

methyl 2-bromo-3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanoate (PubChem CID 81092285) has the molecular formula C10H15BrN2O4 and a molecular weight of 307.14 g/mol. Its IUPAC name is methyl 2-bromo-3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanoate
PubChem CID81092285
Molecular FormulaC10H15BrN2O4
Molecular Weight307.14 g/mol
Exact Mass306.02
IUPAC Namemethyl 2-bromo-3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanoate
SMILESCCN1CCN(CC(Br)C(=O)OC)C(=O)C1=O
InChIInChI=1S/C10H15BrN2O4/c1-3-12-4-5-13(9(15)8(12)14)6-7(11)10(16)17-2/h7H,3-6H2,1-2H3
InChIKeyKMTWXBNUDNRCRG-UHFFFAOYSA-N
XLogP-0.39
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 5-0.39
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-ethyl-2,3-dioxopiperazin-1-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanoate (CID 81092285) is methyl 2-bromo-3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanoate is CCN1CCN(CC(Br)C(=O)OC)C(=O)C1=O.
What is the InChIKey of methyl 2-bromo-3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanoate?
The InChIKey is KMTWXBNUDNRCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O4/c1-3-12-4-5-13(9(15)8(12)14)6-7(11)10(16)17-2/h7H,3-6H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanoate?
methyl 2-bromo-3-(4-ethyl-2,3-dioxopiperazin-1-yl)propanoate has a molecular weight of 307.14 g/mol, XLogP of -0.39, 4 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-ethyl-2,3-dioxopiperazin-1-yl)propanoate is sourced from PubChem (CID 81092285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).