2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate

C13H13N2O4- — CID 6950802

IUPAC2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate
SMILESO=C([O-])C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C13H14N2O4/c16-11(17)7-10-13(19)14-9(12(18)15-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,19)(H,15,18)(H,16,17)/p-1/t9-,10+/m0/s1
InChIKeyVNHJXYUDIBQDDX-VHSXEESVSA-M
MW261.26 g/mol
LogP-1.65
Rot. Bonds4

About 2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate

2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate (PubChem CID 6950802) has the molecular formula C13H13N2O4- and a molecular weight of 261.26 g/mol. Its IUPAC name is 2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate
PubChem CID6950802
Molecular FormulaC13H13N2O4-
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate
SMILESO=C([O-])C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C13H14N2O4/c16-11(17)7-10-13(19)14-9(12(18)15-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,19)(H,15,18)(H,16,17)/p-1/t9-,10+/m0/s1
InChIKeyVNHJXYUDIBQDDX-VHSXEESVSA-M
XLogP-1.65
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
CID 6951076
2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid
CID 171116511
(3R,6R)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59269972
6-benzylpiperazine-2,3,5-trione
CID 14446168
(5S)-5-(phenyl(113C)methyl)imidazolidine-2,4-dione
CID 53360215
(3R)-3-benzylpiperazine-2,5-dione
CID 928691
(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 10855003
(3S,6R)-3-benzyl-6-[(4-phenylmethoxyphenyl)methyl]piperazine-2,5-dione
CID 155535405
2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
CID 162649332
(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853681
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate?
The IUPAC name of 2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate (CID 6950802) is 2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate?
The canonical SMILES for 2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate is O=C([O-])C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of 2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate?
The InChIKey is VNHJXYUDIBQDDX-VHSXEESVSA-M. The full InChI is InChI=1S/C13H14N2O4/c16-11(17)7-10-13(19)14-9(12(18)15-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,19)(H,15,18)(H,16,17)/p-1/t9-,10+/m0/s1.
What are the key properties of 2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate?
2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate has a molecular weight of 261.26 g/mol, XLogP of -1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate is sourced from PubChem (CID 6950802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).