bis(3-chloro-2-hydroxypropyl) piperazine-1,4-dicarboxylate

C12H20Cl2N2O6 — CID 14070104

IUPACbis(3-chloro-2-hydroxypropyl) piperazine-1,4-dicarboxylate
SMILESO=C(OCC(O)CCl)N1CCN(C(=O)OCC(O)CCl)CC1
InChIInChI=1S/C12H20Cl2N2O6/c13-5-9(17)7-21-11(19)15-1-2-16(4-3-15)12(20)22-8-10(18)6-14/h9-10,17-18H,1-8H2
InChIKeyQXPIHPCICQHNMS-UHFFFAOYSA-N
MW359.21 g/mol
LogP0.08
Rot. Bonds6

About bis(3-chloro-2-hydroxypropyl) piperazine-1,4-dicarboxylate

bis(3-chloro-2-hydroxypropyl) piperazine-1,4-dicarboxylate (PubChem CID 14070104) has the molecular formula C12H20Cl2N2O6 and a molecular weight of 359.21 g/mol. Its IUPAC name is bis(3-chloro-2-hydroxypropyl) piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(3-chloro-2-hydroxypropyl) piperazine-1,4-dicarboxylate
PubChem CID14070104
Molecular FormulaC12H20Cl2N2O6
Molecular Weight359.21 g/mol
Exact Mass358.07
IUPAC Namebis(3-chloro-2-hydroxypropyl) piperazine-1,4-dicarboxylate
SMILESO=C(OCC(O)CCl)N1CCN(C(=O)OCC(O)CCl)CC1
InChIInChI=1S/C12H20Cl2N2O6/c13-5-9(17)7-21-11(19)15-1-2-16(4-3-15)12(20)22-8-10(18)6-14/h9-10,17-18H,1-8H2
InChIKeyQXPIHPCICQHNMS-UHFFFAOYSA-N
XLogP0.08
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-chloro-2-hydroxypropyl) piperazine-1,4-dicarboxylate?
The IUPAC name of bis(3-chloro-2-hydroxypropyl) piperazine-1,4-dicarboxylate (CID 14070104) is bis(3-chloro-2-hydroxypropyl) piperazine-1,4-dicarboxylate.
What is the SMILES notation for bis(3-chloro-2-hydroxypropyl) piperazine-1,4-dicarboxylate?
The canonical SMILES for bis(3-chloro-2-hydroxypropyl) piperazine-1,4-dicarboxylate is O=C(OCC(O)CCl)N1CCN(C(=O)OCC(O)CCl)CC1.
What is the InChIKey of bis(3-chloro-2-hydroxypropyl) piperazine-1,4-dicarboxylate?
The InChIKey is QXPIHPCICQHNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Cl2N2O6/c13-5-9(17)7-21-11(19)15-1-2-16(4-3-15)12(20)22-8-10(18)6-14/h9-10,17-18H,1-8H2.
What are the key properties of bis(3-chloro-2-hydroxypropyl) piperazine-1,4-dicarboxylate?
bis(3-chloro-2-hydroxypropyl) piperazine-1,4-dicarboxylate has a molecular weight of 359.21 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chloro-2-hydroxypropyl) piperazine-1,4-dicarboxylate is sourced from PubChem (CID 14070104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).