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

C12H20N2O2 — CID 131884394

IUPAC(3S)-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione
SMILESCC(C)C=C1NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C12H20N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h5,7-8,10H,6H2,1-4H3,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKeyJDCVNTDLLZSXPE-JTQLQIEISA-N
MW224.30 g/mol
LogP1.19
Rot. Bonds3

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

(3S)-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione (PubChem CID 131884394) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3S)-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione
PubChem CID131884394
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name(3S)-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione
SMILESCC(C)C=C1NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C12H20N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h5,7-8,10H,6H2,1-4H3,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKeyJDCVNTDLLZSXPE-JTQLQIEISA-N
XLogP1.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 23278156
(3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione
CID 171355020
(3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione
CID 162908531
(3S)-7-amino-3-(2-methylpropyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 97357778
(3R)-3-(2-methylpropyl)-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-2-one
CID 82396244
(3Z)-3-benzylidene-9-methyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 6442854
7-chloro-3-(2-methylpropyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 79290502
7-bromo-3-(2-methylpropyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 79290407
(7S)-7-(2-methylpropyl)-5,8-diazaspiro[3.5]nonane-6,9-dione
CID 11820437
3-cyclopropyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione
CID 64883856
(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,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione
CID 157372479

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione?
The IUPAC name of (3S)-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione (CID 131884394) is (3S)-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione.
What is the SMILES notation for (3S)-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione?
The canonical SMILES for (3S)-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione is CC(C)C=C1NC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (3S)-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione?
The InChIKey is JDCVNTDLLZSXPE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h5,7-8,10H,6H2,1-4H3,(H,13,16)(H,14,15)/t10-/m0/s1.
What are the key properties of (3S)-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione?
(3S)-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione has a molecular weight of 224.30 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione is sourced from PubChem (CID 131884394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).