[4-[(2S)-piperazin-2-yl]phenyl] acetate;hydrochloride

C12H17ClN2O2 — CID 171193891

IUPAC[4-[(2S)-piperazin-2-yl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@H]2CNCCN2)cc1.Cl
InChIInChI=1S/C12H16N2O2.ClH/c1-9(15)16-11-4-2-10(3-5-11)12-8-13-6-7-14-12;/h2-5,12-14H,6-8H2,1H3;1H/t12-;/m1./s1
InChIKeyDTVVKLUWDCAJPZ-UTONKHPSSA-N
MW256.73 g/mol
LogP1.27
Rot. Bonds2

About [4-[(2S)-piperazin-2-yl]phenyl] acetate;hydrochloride

[4-[(2S)-piperazin-2-yl]phenyl] acetate;hydrochloride (PubChem CID 171193891) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is [4-[(2S)-piperazin-2-yl]phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(2S)-piperazin-2-yl]phenyl] acetate;hydrochloride
PubChem CID171193891
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name[4-[(2S)-piperazin-2-yl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@H]2CNCCN2)cc1.Cl
InChIInChI=1S/C12H16N2O2.ClH/c1-9(15)16-11-4-2-10(3-5-11)12-8-13-6-7-14-12;/h2-5,12-14H,6-8H2,1H3;1H/t12-;/m1./s1
InChIKeyDTVVKLUWDCAJPZ-UTONKHPSSA-N
XLogP1.27
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(2S)-piperazin-2-yl]phenyl] acetate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-piperazin-2-yl]phenyl] acetate;hydrochloride?
The IUPAC name of [4-[(2S)-piperazin-2-yl]phenyl] acetate;hydrochloride (CID 171193891) is [4-[(2S)-piperazin-2-yl]phenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(2S)-piperazin-2-yl]phenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(2S)-piperazin-2-yl]phenyl] acetate;hydrochloride is CC(=O)Oc1ccc([C@H]2CNCCN2)cc1.Cl.
What is the InChIKey of [4-[(2S)-piperazin-2-yl]phenyl] acetate;hydrochloride?
The InChIKey is DTVVKLUWDCAJPZ-UTONKHPSSA-N. The full InChI is InChI=1S/C12H16N2O2.ClH/c1-9(15)16-11-4-2-10(3-5-11)12-8-13-6-7-14-12;/h2-5,12-14H,6-8H2,1H3;1H/t12-;/m1./s1.
What are the key properties of [4-[(2S)-piperazin-2-yl]phenyl] acetate;hydrochloride?
[4-[(2S)-piperazin-2-yl]phenyl] acetate;hydrochloride has a molecular weight of 256.73 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-piperazin-2-yl]phenyl] acetate;hydrochloride is sourced from PubChem (CID 171193891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).