(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione

C12H14N2O3 — CID 6951076

IUPAC(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO
InChIInChI=1S/C12H14N2O3/c15-7-10-12(17)13-9(11(16)14-10)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,17)(H,14,16)/t9-,10-/m0/s1
InChIKeyWIJKWEYCUNYTGY-UWVGGRQHSA-N
MW234.25 g/mol
LogP-0.80
Rot. Bonds3

About (3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione

(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione (PubChem CID 6951076) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
PubChem CID6951076
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO
InChIInChI=1S/C12H14N2O3/c15-7-10-12(17)13-9(11(16)14-10)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,17)(H,14,16)/t9-,10-/m0/s1
InChIKeyWIJKWEYCUNYTGY-UWVGGRQHSA-N
XLogP-0.80
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343
2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate
CID 6950802
6-benzylpiperazine-2,3,5-trione
CID 14446168
(5S)-5-(phenyl(113C)methyl)imidazolidine-2,4-dione
CID 53360215
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866
(3S,6R)-3-benzyl-6-[(4-phenylmethoxyphenyl)methyl]piperazine-2,5-dione
CID 155535405
(3R,6R)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59269972
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,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52949314
(3R,6R,9R,12R,15S,18S,21R,24R,27S,30R)-3,18-dibenzyl-6,12,15,21,27,30-hexakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 45483926
(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 162667573
(3R)-3-benzylpiperazine-2,5-dione
CID 928691

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione (CID 6951076) is (3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione is O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO.
What is the InChIKey of (3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione?
The InChIKey is WIJKWEYCUNYTGY-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-7-10-12(17)13-9(11(16)14-10)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,17)(H,14,16)/t9-,10-/m0/s1.
What are the key properties of (3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione?
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione has a molecular weight of 234.25 g/mol, XLogP of -0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione is sourced from PubChem (CID 6951076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).