(3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione

C16H22N2O3 — CID 155546296

IUPAC(3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione
SMILESCCC(C)[C@@H]1NC(=O)[C@H](COCc2ccccc2)NC1=O
InChIInChI=1S/C16H22N2O3/c1-3-11(2)14-16(20)17-13(15(19)18-14)10-21-9-12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3,(H,17,20)(H,18,19)/t11?,13-,14-/m0/s1
InChIKeyIBLWZTARSBPLOD-VNXPTHQBSA-N
MW290.36 g/mol
LogP1.23
Rot. Bonds6

About (3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione

(3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione (PubChem CID 155546296) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione
PubChem CID155546296
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione
SMILESCCC(C)[C@@H]1NC(=O)[C@H](COCc2ccccc2)NC1=O
InChIInChI=1S/C16H22N2O3/c1-3-11(2)14-16(20)17-13(15(19)18-14)10-21-9-12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3,(H,17,20)(H,18,19)/t11?,13-,14-/m0/s1
InChIKeyIBLWZTARSBPLOD-VNXPTHQBSA-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

Analyze (3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione 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

3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866
(3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione
CID 131931267
(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
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
(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
(3S,6S,9S,12S)-3-benzyl-12-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-9-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 44571997
(3S,6S)-3,6-bis[(2R)-butan-2-yl]piperazine-2,5-dione
CID 7076241
3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 139291189
(3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione
CID 131938649
(3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 146035611
(3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione
CID 15226952

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione (CID 155546296) is (3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione is CCC(C)[C@@H]1NC(=O)[C@H](COCc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione?
The InChIKey is IBLWZTARSBPLOD-VNXPTHQBSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-11(2)14-16(20)17-13(15(19)18-14)10-21-9-12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3,(H,17,20)(H,18,19)/t11?,13-,14-/m0/s1.
What are the key properties of (3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione?
(3S,6S)-3-butan-2-yl-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 (3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione is sourced from PubChem (CID 155546296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).