methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate

C15H18N2O4 — CID 28942654

IUPACmethyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate
SMILESCCN1CCN(Cc2ccc(C(=O)OC)cc2)C(=O)C1=O
InChIInChI=1S/C15H18N2O4/c1-3-16-8-9-17(14(19)13(16)18)10-11-4-6-12(7-5-11)15(20)21-2/h4-7H,3,8-10H2,1-2H3
InChIKeyZSKHBBHGBMWJEP-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.66
Rot. Bonds4

About methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate

methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate (PubChem CID 28942654) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate
PubChem CID28942654
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namemethyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate
SMILESCCN1CCN(Cc2ccc(C(=O)OC)cc2)C(=O)C1=O
InChIInChI=1S/C15H18N2O4/c1-3-16-8-9-17(14(19)13(16)18)10-11-4-6-12(7-5-11)15(20)21-2/h4-7H,3,8-10H2,1-2H3
InChIKeyZSKHBBHGBMWJEP-UHFFFAOYSA-N
XLogP0.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate (CID 28942654) is methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate is CCN1CCN(Cc2ccc(C(=O)OC)cc2)C(=O)C1=O.
What is the InChIKey of methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate?
The InChIKey is ZSKHBBHGBMWJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-16-8-9-17(14(19)13(16)18)10-11-4-6-12(7-5-11)15(20)21-2/h4-7H,3,8-10H2,1-2H3.
What are the key properties of methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate?
methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate has a molecular weight of 290.32 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 28942654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).