4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione

C12H17N3O3 — CID 116678286

IUPAC4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC(C(=O)N1CC(=O)NC(=O)C1(C)C)=C1CNC1
InChIInChI=1S/C12H17N3O3/c1-7(8-4-13-5-8)10(17)15-6-9(16)14-11(18)12(15,2)3/h13H,4-6H2,1-3H3,(H,14,16,18)
InChIKeyLNQRFDDDRVPFNG-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.83
Rot. Bonds1

About 4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione

4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 116678286) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID116678286
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC(C(=O)N1CC(=O)NC(=O)C1(C)C)=C1CNC1
InChIInChI=1S/C12H17N3O3/c1-7(8-4-13-5-8)10(17)15-6-9(16)14-11(18)12(15,2)3/h13H,4-6H2,1-3H3,(H,14,16,18)
InChIKeyLNQRFDDDRVPFNG-UHFFFAOYSA-N
XLogP-0.83
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate
CID 112617395
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetohydrazide
CID 66067870
4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione
CID 66067869
3,3-dimethyl-4-(piperazine-1-carbonyl)piperazine-2,6-dione
CID 66074354
4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione
CID 107989921
4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid
CID 77112084
4-(2-methoxyacetyl)-3,3-dimethylpiperazine-2,6-dione
CID 66076122
2-(azetidin-3-ylidene)-1-(2,2,6,6-tetramethylmorpholin-4-yl)propan-1-one
CID 102743777
(2R,5S)-5-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)oxolane-2-carboxylic acid
CID 102945393
4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3,3-dimethylpiperazine-2,6-dione
CID 79810820
4-(3-amino-2-methylpropanoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66073778
3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
CID 66074634

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione (CID 116678286) is 4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione is CC(C(=O)N1CC(=O)NC(=O)C1(C)C)=C1CNC1.
What is the InChIKey of 4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is LNQRFDDDRVPFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7(8-4-13-5-8)10(17)15-6-9(16)14-11(18)12(15,2)3/h13H,4-6H2,1-3H3,(H,14,16,18).
What are the key properties of 4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione?
4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 251.29 g/mol, XLogP of -0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 116678286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).