bis(piperazin-1-ylmethyl) oxalate

C12H22N4O4 — CID 175248939

IUPACbis(piperazin-1-ylmethyl) oxalate
SMILESO=C(OCN1CCNCC1)C(=O)OCN1CCNCC1
InChIInChI=1S/C12H22N4O4/c17-11(19-9-15-5-1-13-2-6-15)12(18)20-10-16-7-3-14-4-8-16/h13-14H,1-10H2
InChIKeyOTXGEZIDCFOKBY-UHFFFAOYSA-N
MW286.33 g/mol
LogP-2.20
Rot. Bonds4

About bis(piperazin-1-ylmethyl) oxalate

bis(piperazin-1-ylmethyl) oxalate (PubChem CID 175248939) has the molecular formula C12H22N4O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is bis(piperazin-1-ylmethyl) oxalate.

Molecular Properties

Compound Namebis(piperazin-1-ylmethyl) oxalate
PubChem CID175248939
Molecular FormulaC12H22N4O4
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Namebis(piperazin-1-ylmethyl) oxalate
SMILESO=C(OCN1CCNCC1)C(=O)OCN1CCNCC1
InChIInChI=1S/C12H22N4O4/c17-11(19-9-15-5-1-13-2-6-15)12(18)20-10-16-7-3-14-4-8-16/h13-14H,1-10H2
InChIKeyOTXGEZIDCFOKBY-UHFFFAOYSA-N
XLogP-2.20
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-2.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

piperazin-1-ylmethyl propanoate
CID 151956933
CID 140659696
CID 140659696
piperazin-1-ylmethyl 2-phenylpropanoate
CID 90094069
2-piperazin-1-ylethyl carbonochloridate
CID 19711096
ethyl 2-oxo-2-(3-piperazin-1-ylpropylamino)acetate
CID 61408291
2-(2-methyl-3-piperazin-1-ylpropanoyl)oxyethyl 2-methyl-3-piperazin-1-ylpropanoate
CID 142196227
2-piperazin-1-ylacetic acid;dihydrochloride
CID 53433190
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride
CID 154804834
2-piperazin-1-ylacetyl iodide
CID 153235141
1-((415N)1,4-diazinan-1-yl)propan-2-one
CID 58823346
2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 162694230
ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate
CID 132559455

Frequently Asked Questions

What is the IUPAC name of bis(piperazin-1-ylmethyl) oxalate?
The IUPAC name of bis(piperazin-1-ylmethyl) oxalate (CID 175248939) is bis(piperazin-1-ylmethyl) oxalate.
What is the SMILES notation for bis(piperazin-1-ylmethyl) oxalate?
The canonical SMILES for bis(piperazin-1-ylmethyl) oxalate is O=C(OCN1CCNCC1)C(=O)OCN1CCNCC1.
What is the InChIKey of bis(piperazin-1-ylmethyl) oxalate?
The InChIKey is OTXGEZIDCFOKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4/c17-11(19-9-15-5-1-13-2-6-15)12(18)20-10-16-7-3-14-4-8-16/h13-14H,1-10H2.
What are the key properties of bis(piperazin-1-ylmethyl) oxalate?
bis(piperazin-1-ylmethyl) oxalate has a molecular weight of 286.33 g/mol, XLogP of -2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(piperazin-1-ylmethyl) oxalate is sourced from PubChem (CID 175248939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).