ethane;methyl 2-hydroxy-4-piperazin-2-ylbenzoate

C14H22N2O3 — CID 171840246

IUPACethane;methyl 2-hydroxy-4-piperazin-2-ylbenzoate
SMILESCC.COC(=O)c1ccc(C2CNCCN2)cc1O
InChIInChI=1S/C12H16N2O3.C2H6/c1-17-12(16)9-3-2-8(6-11(9)15)10-7-13-4-5-14-10;1-2/h2-3,6,10,13-15H,4-5,7H2,1H3;1-2H3
InChIKeyYMZUIUDJXTZWBP-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.44
Rot. Bonds2

About ethane;methyl 2-hydroxy-4-piperazin-2-ylbenzoate

ethane;methyl 2-hydroxy-4-piperazin-2-ylbenzoate (PubChem CID 171840246) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethane;methyl 2-hydroxy-4-piperazin-2-ylbenzoate.

Molecular Properties

Compound Nameethane;methyl 2-hydroxy-4-piperazin-2-ylbenzoate
PubChem CID171840246
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nameethane;methyl 2-hydroxy-4-piperazin-2-ylbenzoate
SMILESCC.COC(=O)c1ccc(C2CNCCN2)cc1O
InChIInChI=1S/C12H16N2O3.C2H6/c1-17-12(16)9-3-2-8(6-11(9)15)10-7-13-4-5-14-10;1-2/h2-3,6,10,13-15H,4-5,7H2,1H3;1-2H3
InChIKeyYMZUIUDJXTZWBP-UHFFFAOYSA-N
XLogP1.44
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-hydroxy-4-piperazin-2-ylbenzoate?
The IUPAC name of ethane;methyl 2-hydroxy-4-piperazin-2-ylbenzoate (CID 171840246) is ethane;methyl 2-hydroxy-4-piperazin-2-ylbenzoate.
What is the SMILES notation for ethane;methyl 2-hydroxy-4-piperazin-2-ylbenzoate?
The canonical SMILES for ethane;methyl 2-hydroxy-4-piperazin-2-ylbenzoate is CC.COC(=O)c1ccc(C2CNCCN2)cc1O.
What is the InChIKey of ethane;methyl 2-hydroxy-4-piperazin-2-ylbenzoate?
The InChIKey is YMZUIUDJXTZWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.C2H6/c1-17-12(16)9-3-2-8(6-11(9)15)10-7-13-4-5-14-10;1-2/h2-3,6,10,13-15H,4-5,7H2,1H3;1-2H3.
What are the key properties of ethane;methyl 2-hydroxy-4-piperazin-2-ylbenzoate?
ethane;methyl 2-hydroxy-4-piperazin-2-ylbenzoate has a molecular weight of 266.34 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-hydroxy-4-piperazin-2-ylbenzoate is sourced from PubChem (CID 171840246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).