4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobut-2-enoic acid

C13H20N2O5 — CID 2796283

IUPAC4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C=CC(=O)O)CC1
InChIInChI=1S/C13H20N2O5/c1-13(2,3)20-12(19)15-8-6-14(7-9-15)10(16)4-5-11(17)18/h4-5H,6-9H2,1-3H3,(H,17,18)
InChIKeyOWLJIQUMYUNYRA-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.71
Rot. Bonds2

About 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobut-2-enoic acid

4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 2796283) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobut-2-enoic acid
PubChem CID2796283
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C=CC(=O)O)CC1
InChIInChI=1S/C13H20N2O5/c1-13(2,3)20-12(19)15-8-6-14(7-9-15)10(16)4-5-11(17)18/h4-5H,6-9H2,1-3H3,(H,17,18)
InChIKeyOWLJIQUMYUNYRA-UHFFFAOYSA-N
XLogP0.71
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobut-2-enoic acid (CID 2796283) is 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobut-2-enoic acid is CC(C)(C)OC(=O)N1CCN(C(=O)C=CC(=O)O)CC1.
What is the InChIKey of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is OWLJIQUMYUNYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-13(2,3)20-12(19)15-8-6-14(7-9-15)10(16)4-5-11(17)18/h4-5H,6-9H2,1-3H3,(H,17,18).
What are the key properties of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 284.31 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2796283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).