3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropanoic acid

C12H20N2O5 — CID 23435445

IUPAC3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C12H20N2O5/c1-12(2,3)19-11(18)14-6-4-13(5-7-14)9(15)8-10(16)17/h4-8H2,1-3H3,(H,16,17)
InChIKeyHYROGFLPBOJYOQ-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.54
Rot. Bonds2

About 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropanoic acid

3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropanoic acid (PubChem CID 23435445) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropanoic acid
PubChem CID23435445
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C12H20N2O5/c1-12(2,3)19-11(18)14-6-4-13(5-7-14)9(15)8-10(16)17/h4-8H2,1-3H3,(H,16,17)
InChIKeyHYROGFLPBOJYOQ-UHFFFAOYSA-N
XLogP0.54
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropanoic acid (CID 23435445) is 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropanoic acid is CC(C)(C)OC(=O)N1CCN(C(=O)CC(=O)O)CC1.
What is the InChIKey of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropanoic acid?
The InChIKey is HYROGFLPBOJYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-12(2,3)19-11(18)14-6-4-13(5-7-14)9(15)8-10(16)17/h4-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropanoic acid?
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropanoic acid has a molecular weight of 272.30 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 23435445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).