4-[(2R,3S)-3-(3,5-dioxopiperazin-1-ium-1-yl)butan-2-yl]piperazin-4-ium-2,6-dione

C12H20N4O4+2 — CID 163321806

IUPAC4-[(2R,3S)-3-(3,5-dioxopiperazin-1-ium-1-yl)butan-2-yl]piperazin-4-ium-2,6-dione
SMILESC[C@H]([C@H](C)[NH+]1CC(=O)NC(=O)C1)[NH+]1CC(=O)NC(=O)C1
InChIInChI=1S/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)/p+2/t7-,8+
InChIKeyOBYGAPWKTPDTAS-OCAPTIKFSA-P
MW284.32 g/mol
LogP-5.15
Rot. Bonds3

About 4-[(2R,3S)-3-(3,5-dioxopiperazin-1-ium-1-yl)butan-2-yl]piperazin-4-ium-2,6-dione

4-[(2R,3S)-3-(3,5-dioxopiperazin-1-ium-1-yl)butan-2-yl]piperazin-4-ium-2,6-dione (PubChem CID 163321806) has the molecular formula C12H20N4O4+2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-[(2R,3S)-3-(3,5-dioxopiperazin-1-ium-1-yl)butan-2-yl]piperazin-4-ium-2,6-dione.

Molecular Properties

Compound Name4-[(2R,3S)-3-(3,5-dioxopiperazin-1-ium-1-yl)butan-2-yl]piperazin-4-ium-2,6-dione
PubChem CID163321806
Molecular FormulaC12H20N4O4+2
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name4-[(2R,3S)-3-(3,5-dioxopiperazin-1-ium-1-yl)butan-2-yl]piperazin-4-ium-2,6-dione
SMILESC[C@H]([C@H](C)[NH+]1CC(=O)NC(=O)C1)[NH+]1CC(=O)NC(=O)C1
InChIInChI=1S/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)/p+2/t7-,8+
InChIKeyOBYGAPWKTPDTAS-OCAPTIKFSA-P
XLogP-5.15
TPSA101.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 5-5.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(3,5-dioxopiperazin-1-ium-1-yl)butan-2-yl]piperazin-4-ium-2,6-dione?
The IUPAC name of 4-[(2R,3S)-3-(3,5-dioxopiperazin-1-ium-1-yl)butan-2-yl]piperazin-4-ium-2,6-dione (CID 163321806) is 4-[(2R,3S)-3-(3,5-dioxopiperazin-1-ium-1-yl)butan-2-yl]piperazin-4-ium-2,6-dione.
What is the SMILES notation for 4-[(2R,3S)-3-(3,5-dioxopiperazin-1-ium-1-yl)butan-2-yl]piperazin-4-ium-2,6-dione?
The canonical SMILES for 4-[(2R,3S)-3-(3,5-dioxopiperazin-1-ium-1-yl)butan-2-yl]piperazin-4-ium-2,6-dione is C[C@H]([C@H](C)[NH+]1CC(=O)NC(=O)C1)[NH+]1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[(2R,3S)-3-(3,5-dioxopiperazin-1-ium-1-yl)butan-2-yl]piperazin-4-ium-2,6-dione?
The InChIKey is OBYGAPWKTPDTAS-OCAPTIKFSA-P. The full InChI is InChI=1S/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)/p+2/t7-,8+.
What are the key properties of 4-[(2R,3S)-3-(3,5-dioxopiperazin-1-ium-1-yl)butan-2-yl]piperazin-4-ium-2,6-dione?
4-[(2R,3S)-3-(3,5-dioxopiperazin-1-ium-1-yl)butan-2-yl]piperazin-4-ium-2,6-dione has a molecular weight of 284.32 g/mol, XLogP of -5.15, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-3-(3,5-dioxopiperazin-1-ium-1-yl)butan-2-yl]piperazin-4-ium-2,6-dione is sourced from PubChem (CID 163321806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).