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

C12H22N2O4 — CID 2735645

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22N2O4/c1-9(10(15)16)13-5-7-14(8-6-13)11(17)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyZCGDPFOTLCUUFB-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.01
Rot. Bonds2

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

2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid (PubChem CID 2735645) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid
PubChem CID2735645
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22N2O4/c1-9(10(15)16)13-5-7-14(8-6-13)11(17)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyZCGDPFOTLCUUFB-UHFFFAOYSA-N
XLogP1.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid (CID 2735645) is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid?
The InChIKey is ZCGDPFOTLCUUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(10(15)16)13-5-7-14(8-6-13)11(17)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid?
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 2735645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).