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

C12H22N2O2 — CID 15226952

IUPAC(3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCCC(C)[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/t8?,9-,10-/m0/s1
InChIKeyCCMDAWLYCNFDFN-AGROOBSYSA-N
MW226.32 g/mol
LogP1.06
Rot. Bonds4

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

(3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 15226952) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID15226952
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCCC(C)[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/t8?,9-,10-/m0/s1
InChIKeyCCMDAWLYCNFDFN-AGROOBSYSA-N
XLogP1.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,6S)-3-butan-2-yl-6-(2-methylpropyl)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

(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
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
(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
(3R,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 23278156
(3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 139589795
3-butan-2-yl-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162815793
(3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione
CID 162908531
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866
2-[(2R,5R)-5-[(2R)-butan-2-yl]-3,6-dioxopiperazin-2-yl]acetamide
CID 163061596
(3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione
CID 175549992
3-butan-2-yl-6-methylpiperazine-2,5-dione
CID 45359405

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione (CID 15226952) is (3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione is CCC(C)[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is CCMDAWLYCNFDFN-AGROOBSYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/t8?,9-,10-/m0/s1.
What are the key properties of (3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione?
(3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 226.32 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 15226952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).