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

C12H22N2O2 — CID 100574378

IUPAC(3S,6S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC[C@H](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-GUBZILKMSA-N
MW226.32 g/mol
LogP1.06
Rot. Bonds4

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

(3S,6S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 100574378) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (3S,6S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID100574378
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(3S,6S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC[C@H](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-GUBZILKMSA-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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)piperazine-2,5-dione (CID 100574378) is (3S,6S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)piperazine-2,5-dione is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (3S,6S)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is CCMDAWLYCNFDFN-GUBZILKMSA-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-[(2S)-butan-2-yl]-6-(2-methylpropyl)piperazine-2,5-dione?
(3S,6S)-3-[(2S)-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-[(2S)-butan-2-yl]-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 100574378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).