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

C14H18N2O3 — CID 82969734

IUPACmethyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCNC(=O)C1C
InChIInChI=1S/C14H18N2O3/c1-10-13(17)15-7-8-16(10)9-11-5-3-4-6-12(11)14(18)19-2/h3-6,10H,7-9H2,1-2H3,(H,15,17)
InChIKeyFNCNEPKZKZPXJC-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.79
Rot. Bonds3

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

methyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate (PubChem CID 82969734) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate
PubChem CID82969734
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCNC(=O)C1C
InChIInChI=1S/C14H18N2O3/c1-10-13(17)15-7-8-16(10)9-11-5-3-4-6-12(11)14(18)19-2/h3-6,10H,7-9H2,1-2H3,(H,15,17)
InChIKeyFNCNEPKZKZPXJC-UHFFFAOYSA-N
XLogP0.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-ethylpiperazin-1-yl)methyl]benzoate
CID 75088546
methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate
CID 82969587
(3S)-4-benzyl-3-methylpiperazin-2-one
CID 129362839
methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
methyl 2-[[(2S)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoate
CID 45072969
4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one
CID 63608397
methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate
CID 82969492
4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-methylpiperazin-2-one
CID 113278010
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
2-[2-(2-methyl-3-oxopiperazin-1-yl)ethoxy]benzohydrazide
CID 63605840
methyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 82969909
(3R)-4-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-3-methylpiperazin-2-one
CID 99930715

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate (CID 82969734) is methyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate is COC(=O)c1ccccc1CN1CCNC(=O)C1C.
What is the InChIKey of methyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate?
The InChIKey is FNCNEPKZKZPXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10-13(17)15-7-8-16(10)9-11-5-3-4-6-12(11)14(18)19-2/h3-6,10H,7-9H2,1-2H3,(H,15,17).
What are the key properties of methyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate?
methyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate has a molecular weight of 262.31 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 82969734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).