benzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate

C21H22N2O4 — CID 123664935

IUPACbenzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate
SMILESO=C1CN(Cc2ccccc2)C(=O)C(CCC(=O)OCc2ccccc2)N1
InChIInChI=1S/C21H22N2O4/c24-19-14-23(13-16-7-3-1-4-8-16)21(26)18(22-19)11-12-20(25)27-15-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,22,24)
InChIKeyASYOFAMYJGBKBG-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.04
Rot. Bonds7

About benzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate

benzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate (PubChem CID 123664935) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is benzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate.

Molecular Properties

Compound Namebenzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate
PubChem CID123664935
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namebenzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate
SMILESO=C1CN(Cc2ccccc2)C(=O)C(CCC(=O)OCc2ccccc2)N1
InChIInChI=1S/C21H22N2O4/c24-19-14-23(13-16-7-3-1-4-8-16)21(26)18(22-19)11-12-20(25)27-15-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,22,24)
InChIKeyASYOFAMYJGBKBG-UHFFFAOYSA-N
XLogP2.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-(2-methoxyethyl)piperazine-2,5-dione
CID 20794518
benzyl 3-[10,22-dicyclohexyl-4,16-dimethyl-3,6,9,12,15,18,21,24-octaoxo-14-(3-oxo-3-phenylmethoxypropyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoate
CID 10350960
1-benzyl-3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59324773
1-benzyl-3-(2,2,2-trifluoroethyl)piperazine-2,5-dione
CID 146160440
benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate
CID 4868209
benzyl 3-(5-oxo-1,3-oxazolidin-4-yl)propanoate
CID 166811067
benzyl 3-[(2S)-pyrrolidin-2-yl]propanoate
CID 58375773
1-benzyl-3-phenylpiperazine-2,5-dione
CID 20794522
(3S)-1-benzyl-3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperazine-2,5-dione
CID 144921221
(3S)-1-benzyl-3-(naphthalen-1-ylmethyl)piperazine-2,5-dione
CID 66825008
benzyl N-[4-[(2R)-4-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]carbamate
CID 174979847
2-[(3S)-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 70046324

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate?
The IUPAC name of benzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate (CID 123664935) is benzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate.
What is the SMILES notation for benzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate?
The canonical SMILES for benzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate is O=C1CN(Cc2ccccc2)C(=O)C(CCC(=O)OCc2ccccc2)N1.
What is the InChIKey of benzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate?
The InChIKey is ASYOFAMYJGBKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-19-14-23(13-16-7-3-1-4-8-16)21(26)18(22-19)11-12-20(25)27-15-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,22,24).
What are the key properties of benzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate?
benzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate has a molecular weight of 366.42 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate is sourced from PubChem (CID 123664935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).