1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione

C12H18N2O3 — CID 54876750

IUPAC1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C12H18N2O3/c1-9(15)8-11(16)13-4-6-14(7-5-13)12(17)10-2-3-10/h10H,2-8H2,1H3
InChIKeyMYKXOJHXXGSURW-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.05
Rot. Bonds3

About 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione (PubChem CID 54876750) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione
PubChem CID54876750
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C12H18N2O3/c1-9(15)8-11(16)13-4-6-14(7-5-13)12(17)10-2-3-10/h10H,2-8H2,1H3
InChIKeyMYKXOJHXXGSURW-UHFFFAOYSA-N
XLogP0.05
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(4-acetylpiperazine-1-carbonyl)cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 2375184
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-2-one
CID 82126762
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxyethanone
CID 60637500
1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione
CID 54916137
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796478
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544689
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone
CID 79287387
2-amino-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethanone
CID 68733933
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-ethoxyethanone
CID 60637524
1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,3-dione
CID 60950466
4-(1-propanoylpiperidine-4-carbonyl)piperazine-1-carbaldehyde
CID 113003741
4-(4-acetylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63783969

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione?
The IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione (CID 54876750) is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione.
What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione?
The canonical SMILES for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione is CC(=O)CC(=O)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione?
The InChIKey is MYKXOJHXXGSURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9(15)8-11(16)13-4-6-14(7-5-13)12(17)10-2-3-10/h10H,2-8H2,1H3.
What are the key properties of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione?
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione has a molecular weight of 238.29 g/mol, XLogP of 0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione is sourced from PubChem (CID 54876750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).