ethyl 4-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazine-1-carboxylate

C17H24N2O6 — CID 2770570

IUPACethyl 4-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(O)COc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H24N2O6/c1-2-22-17(21)19-7-5-18(6-8-19)10-13(20)11-23-14-3-4-15-16(9-14)25-12-24-15/h3-4,9,13,20H,2,5-8,10-12H2,1H3
InChIKeyDWNRDTSFKLQSSR-UHFFFAOYSA-N
MW352.39 g/mol
LogP0.93
Rot. Bonds6

About ethyl 4-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazine-1-carboxylate

ethyl 4-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazine-1-carboxylate (PubChem CID 2770570) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazine-1-carboxylate
PubChem CID2770570
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Nameethyl 4-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(O)COc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H24N2O6/c1-2-22-17(21)19-7-5-18(6-8-19)10-13(20)11-23-14-3-4-15-16(9-14)25-12-24-15/h3-4,9,13,20H,2,5-8,10-12H2,1H3
InChIKeyDWNRDTSFKLQSSR-UHFFFAOYSA-N
XLogP0.93
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazine-1-carboxylate (CID 2770570) is ethyl 4-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(O)COc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of ethyl 4-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazine-1-carboxylate?
The InChIKey is DWNRDTSFKLQSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-2-22-17(21)19-7-5-18(6-8-19)10-13(20)11-23-14-3-4-15-16(9-14)25-12-24-15/h3-4,9,13,20H,2,5-8,10-12H2,1H3.
What are the key properties of ethyl 4-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazine-1-carboxylate?
ethyl 4-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazine-1-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 2770570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).