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

C12H22N2O4 — CID 2735644

IUPAC3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-8-6-13(7-9-14)5-4-10(15)16/h4-9H2,1-3H3,(H,15,16)
InChIKeyWGQDOZLISKTFIH-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.01
Rot. Bonds3

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

3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid (PubChem CID 2735644) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid
PubChem CID2735644
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-8-6-13(7-9-14)5-4-10(15)16/h4-9H2,1-3H3,(H,15,16)
InChIKeyWGQDOZLISKTFIH-UHFFFAOYSA-N
XLogP1.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid (CID 2735644) is 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid is CC(C)(C)OC(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid?
The InChIKey is WGQDOZLISKTFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-8-6-13(7-9-14)5-4-10(15)16/h4-9H2,1-3H3,(H,15,16).
What are the key properties of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid?
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 1.01, 3 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]propanoic acid is sourced from PubChem (CID 2735644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).