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

C12H23ClN2O4 — CID 2769353

IUPAC3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(CCC(=O)O)CC1.Cl
InChIInChI=1S/C12H22N2O4.ClH/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);1H
InChIKeyNLYNMXIPFLBLKT-UHFFFAOYSA-N
MW294.78 g/mol
LogP1.44
Rot. Bonds3

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

3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid;hydrochloride (PubChem CID 2769353) has the molecular formula C12H23ClN2O4 and a molecular weight of 294.78 g/mol. Its IUPAC name is 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid;hydrochloride
PubChem CID2769353
Molecular FormulaC12H23ClN2O4
Molecular Weight294.78 g/mol
Exact Mass294.13
IUPAC Name3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(CCC(=O)O)CC1.Cl
InChIInChI=1S/C12H22N2O4.ClH/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);1H
InChIKeyNLYNMXIPFLBLKT-UHFFFAOYSA-N
XLogP1.44
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 51.44
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;hydrochloride?
The IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid;hydrochloride (CID 2769353) is 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid;hydrochloride is CC(C)(C)OC(=O)N1CCN(CCC(=O)O)CC1.Cl.
What is the InChIKey of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid;hydrochloride?
The InChIKey is NLYNMXIPFLBLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4.ClH/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);1H.
What are the key properties of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid;hydrochloride?
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propanoic acid;hydrochloride has a molecular weight of 294.78 g/mol, XLogP of 1.44, 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;hydrochloride is sourced from PubChem (CID 2769353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).