methyl 2-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]benzoate

C15H18N2O4 — CID 82954357

IUPACmethyl 2-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]benzoate
SMILESCCN1CC(=O)N(Cc2ccccc2C(=O)OC)CC1=O
InChIInChI=1S/C15H18N2O4/c1-3-16-9-14(19)17(10-13(16)18)8-11-6-4-5-7-12(11)15(20)21-2/h4-7H,3,8-10H2,1-2H3
InChIKeyCELLDYJRCNKJSB-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.66
Rot. Bonds4

About methyl 2-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]benzoate

methyl 2-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]benzoate (PubChem CID 82954357) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 2-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]benzoate
PubChem CID82954357
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namemethyl 2-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]benzoate
SMILESCCN1CC(=O)N(Cc2ccccc2C(=O)OC)CC1=O
InChIInChI=1S/C15H18N2O4/c1-3-16-9-14(19)17(10-13(16)18)8-11-6-4-5-7-12(11)15(20)21-2/h4-7H,3,8-10H2,1-2H3
InChIKeyCELLDYJRCNKJSB-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

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Related Compounds

methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
methyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 82969909
methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate
CID 92670407
methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate
CID 82957081
methyl 2-amino-6-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoate
CID 104825061
methane;methyl 2-propylbenzoate
CID 167647144
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate
CID 82969492
methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate
CID 82969445
methyl 2-(3-oxobutyl)benzoate
CID 3237420

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]benzoate (CID 82954357) is methyl 2-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]benzoate is CCN1CC(=O)N(Cc2ccccc2C(=O)OC)CC1=O.
What is the InChIKey of methyl 2-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]benzoate?
The InChIKey is CELLDYJRCNKJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-16-9-14(19)17(10-13(16)18)8-11-6-4-5-7-12(11)15(20)21-2/h4-7H,3,8-10H2,1-2H3.
What are the key properties of methyl 2-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]benzoate?
methyl 2-[(4-ethyl-2,5-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 2-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 82954357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).