4-[(2R,3S)-3-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione

C12H20N4O3 — CID 166630060

IUPAC4-[(2R,3S)-3-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione
SMILESC[C@H]([C@H](C)N1CCNC(=O)C1)N1CC(=O)NC(=O)C1
InChIInChI=1S/C12H20N4O3/c1-8(15-4-3-13-10(17)5-15)9(2)16-6-11(18)14-12(19)7-16/h8-9H,3-7H2,1-2H3,(H,13,17)(H,14,18,19)/t8-,9+/m0/s1
InChIKeyDARNFXCXELGQKU-DTWKUNHWSA-N
MW268.32 g/mol
LogP-1.85
Rot. Bonds3

About 4-[(2R,3S)-3-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione

4-[(2R,3S)-3-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione (PubChem CID 166630060) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-[(2R,3S)-3-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[(2R,3S)-3-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione
PubChem CID166630060
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name4-[(2R,3S)-3-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione
SMILESC[C@H]([C@H](C)N1CCNC(=O)C1)N1CC(=O)NC(=O)C1
InChIInChI=1S/C12H20N4O3/c1-8(15-4-3-13-10(17)5-15)9(2)16-6-11(18)14-12(19)7-16/h8-9H,3-7H2,1-2H3,(H,13,17)(H,14,18,19)/t8-,9+/m0/s1
InChIKeyDARNFXCXELGQKU-DTWKUNHWSA-N
XLogP-1.85
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-3-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione?
The IUPAC name of 4-[(2R,3S)-3-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione (CID 166630060) is 4-[(2R,3S)-3-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione.
What is the SMILES notation for 4-[(2R,3S)-3-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione?
The canonical SMILES for 4-[(2R,3S)-3-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione is C[C@H]([C@H](C)N1CCNC(=O)C1)N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[(2R,3S)-3-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione?
The InChIKey is DARNFXCXELGQKU-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8(15-4-3-13-10(17)5-15)9(2)16-6-11(18)14-12(19)7-16/h8-9H,3-7H2,1-2H3,(H,13,17)(H,14,18,19)/t8-,9+/m0/s1.
What are the key properties of 4-[(2R,3S)-3-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione?
4-[(2R,3S)-3-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione has a molecular weight of 268.32 g/mol, XLogP of -1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-3-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione is sourced from PubChem (CID 166630060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).