methyl 5-benzyl-6-oxopiperazine-2-carboxylate

C13H16N2O3 — CID 13057028

IUPACmethyl 5-benzyl-6-oxopiperazine-2-carboxylate
SMILESCOC(=O)C1CNC(Cc2ccccc2)C(=O)N1
InChIInChI=1S/C13H16N2O3/c1-18-13(17)11-8-14-10(12(16)15-11)7-9-5-3-2-4-6-9/h2-6,10-11,14H,7-8H2,1H3,(H,15,16)
InChIKeyZVMUSOXNDLFFAP-UHFFFAOYSA-N
MW248.28 g/mol
LogP-0.14
Rot. Bonds3

About methyl 5-benzyl-6-oxopiperazine-2-carboxylate

methyl 5-benzyl-6-oxopiperazine-2-carboxylate (PubChem CID 13057028) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 5-benzyl-6-oxopiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-6-oxopiperazine-2-carboxylate
PubChem CID13057028
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 5-benzyl-6-oxopiperazine-2-carboxylate
SMILESCOC(=O)C1CNC(Cc2ccccc2)C(=O)N1
InChIInChI=1S/C13H16N2O3/c1-18-13(17)11-8-14-10(12(16)15-11)7-9-5-3-2-4-6-9/h2-6,10-11,14H,7-8H2,1H3,(H,15,16)
InChIKeyZVMUSOXNDLFFAP-UHFFFAOYSA-N
XLogP-0.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-6-oxopiperazine-2-carboxylate?
The IUPAC name of methyl 5-benzyl-6-oxopiperazine-2-carboxylate (CID 13057028) is methyl 5-benzyl-6-oxopiperazine-2-carboxylate.
What is the SMILES notation for methyl 5-benzyl-6-oxopiperazine-2-carboxylate?
The canonical SMILES for methyl 5-benzyl-6-oxopiperazine-2-carboxylate is COC(=O)C1CNC(Cc2ccccc2)C(=O)N1.
What is the InChIKey of methyl 5-benzyl-6-oxopiperazine-2-carboxylate?
The InChIKey is ZVMUSOXNDLFFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-13(17)11-8-14-10(12(16)15-11)7-9-5-3-2-4-6-9/h2-6,10-11,14H,7-8H2,1H3,(H,15,16).
What are the key properties of methyl 5-benzyl-6-oxopiperazine-2-carboxylate?
methyl 5-benzyl-6-oxopiperazine-2-carboxylate has a molecular weight of 248.28 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-6-oxopiperazine-2-carboxylate is sourced from PubChem (CID 13057028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).