methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate

C15H20N2O3 — CID 124545764

IUPACmethyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate
SMILESCC[C@H]1C(=O)NCCN1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H20N2O3/c1-3-13-14(18)16-8-9-17(13)10-11-4-6-12(7-5-11)15(19)20-2/h4-7,13H,3,8-10H2,1-2H3,(H,16,18)/t13-/m0/s1
InChIKeyCJPSRTFAVUFNIG-ZDUSSCGKSA-N
MW276.34 g/mol
LogP1.18
Rot. Bonds4

About methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate

methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate (PubChem CID 124545764) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate
PubChem CID124545764
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate
SMILESCC[C@H]1C(=O)NCCN1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H20N2O3/c1-3-13-14(18)16-8-9-17(13)10-11-4-6-12(7-5-11)15(19)20-2/h4-7,13H,3,8-10H2,1-2H3,(H,16,18)/t13-/m0/s1
InChIKeyCJPSRTFAVUFNIG-ZDUSSCGKSA-N
XLogP1.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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 4-[[(2S)-2-ethyl-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

methyl 2-[(2R)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231924
4-[(3-amino-4-methoxyphenyl)methyl]-3-ethylpiperazin-2-one
CID 63601447
methyl 2-[(2R)-1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 952254
4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one
CID 63602866
ethyl 2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 1382900
methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate
CID 25461128
methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate
CID 60711017
3-ethyl-4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-2-one
CID 63602736
methyl 4-[2-[(2S)-2-(2-methylpropyl)-3-oxopiperazin-1-yl]-2-oxoethyl]benzoate
CID 125144565
methyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate
CID 45205001
3-ethyl-4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]piperazin-2-one
CID 63601850
4-[[2-(aminomethyl)-4-pyridinyl]methyl]-3-ethylpiperazin-2-one
CID 63888466

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate (CID 124545764) is methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate is CC[C@H]1C(=O)NCCN1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate?
The InChIKey is CJPSRTFAVUFNIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-13-14(18)16-8-9-17(13)10-11-4-6-12(7-5-11)15(19)20-2/h4-7,13H,3,8-10H2,1-2H3,(H,16,18)/t13-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate?
methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate has a molecular weight of 276.34 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 124545764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).