methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate

C15H20N2O3 — CID 82969587

IUPACmethyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCNC(=O)C1(C)C
InChIInChI=1S/C15H20N2O3/c1-15(2)14(19)16-8-9-17(15)10-11-6-4-5-7-12(11)13(18)20-3/h4-7H,8-10H2,1-3H3,(H,16,19)
InChIKeyLBXDHSOKOWZIEV-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.18
Rot. Bonds3

About methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate

methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate (PubChem CID 82969587) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate
PubChem CID82969587
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCNC(=O)C1(C)C
InChIInChI=1S/C15H20N2O3/c1-15(2)14(19)16-8-9-17(15)10-11-6-4-5-7-12(11)13(18)20-3/h4-7H,8-10H2,1-3H3,(H,16,19)
InChIKeyLBXDHSOKOWZIEV-UHFFFAOYSA-N
XLogP1.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-aminophenyl)methyl]-3,3-dimethylpiperazin-2-one
CID 54773617
3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115575
methyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate
CID 82969734
methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate
CID 115935018
4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one
CID 63606989
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
3,3-dimethyl-4-[2-[2-(methylamino)ethyl]benzoyl]piperazin-2-one
CID 104547897
methyl 2-[(2-ethylpiperazin-1-yl)methyl]benzoate
CID 75088546
methyl 2-[(piperidin-1-ylamino)methyl]benzoate
CID 83006496
4-[2-(2-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one
CID 63597166
methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate
CID 115883276

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate (CID 82969587) is methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate is COC(=O)c1ccccc1CN1CCNC(=O)C1(C)C.
What is the InChIKey of methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate?
The InChIKey is LBXDHSOKOWZIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-15(2)14(19)16-8-9-17(15)10-11-6-4-5-7-12(11)13(18)20-3/h4-7H,8-10H2,1-3H3,(H,16,19).
What are the key properties of methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate?
methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate has a molecular weight of 276.34 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 82969587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).