(3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione

C16H22N2O3 — CID 131931267

IUPAC(3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione
SMILESCC(C)C[C@H]1NC(=O)[C@H](COCc2ccccc2)NC1=O
InChIInChI=1S/C16H22N2O3/c1-11(2)8-13-15(19)18-14(16(20)17-13)10-21-9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,17,20)(H,18,19)/t13-,14+/m1/s1
InChIKeyZONHFIKOXHRRIE-KGLIPLIRSA-N
MW290.36 g/mol
LogP1.23
Rot. Bonds6

About (3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione

(3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione (PubChem CID 131931267) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione
PubChem CID131931267
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione
SMILESCC(C)C[C@H]1NC(=O)[C@H](COCc2ccccc2)NC1=O
InChIInChI=1S/C16H22N2O3/c1-11(2)8-13-15(19)18-14(16(20)17-13)10-21-9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,17,20)(H,18,19)/t13-,14+/m1/s1
InChIKeyZONHFIKOXHRRIE-KGLIPLIRSA-N
XLogP1.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 45482602
(3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione
CID 155546296
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037
(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
(3R,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 23278156
(3S,6S,9S,12S,15R,18R,21S)-15-[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-18-(phenylmethoxymethyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 44568867
3-benzyl-6-butan-2-yl-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 72749504
(3R,6S,9S,12S,15R)-3,6-dibenzyl-12-(cyclohexylmethyl)-9-(phenylmethoxymethyl)-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52943010
(3R)-3-(phenylmethoxymethyl)piperazine-2,5-dione
CID 69212263
(3R,6S,9S,12S,15S)-3-(4-aminobutyl)-12-benzyl-6,9,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019306
3-[5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide
CID 73293311

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione?
The IUPAC name of (3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione (CID 131931267) is (3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione is CC(C)C[C@H]1NC(=O)[C@H](COCc2ccccc2)NC1=O.
What is the InChIKey of (3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione?
The InChIKey is ZONHFIKOXHRRIE-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(2)8-13-15(19)18-14(16(20)17-13)10-21-9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,17,20)(H,18,19)/t13-,14+/m1/s1.
What are the key properties of (3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione?
(3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione has a molecular weight of 290.36 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione is sourced from PubChem (CID 131931267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).