[3-[(2S)-piperazin-2-yl]phenyl] acetate

C12H16N2O2 — CID 171193886

IUPAC[3-[(2S)-piperazin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc([C@H]2CNCCN2)c1
InChIInChI=1S/C12H16N2O2/c1-9(15)16-11-4-2-3-10(7-11)12-8-13-5-6-14-12/h2-4,7,12-14H,5-6,8H2,1H3/t12-/m1/s1
InChIKeyNNHAAMFYINGAIX-GFCCVEGCSA-N
MW220.27 g/mol
LogP0.85
Rot. Bonds2

About [3-[(2S)-piperazin-2-yl]phenyl] acetate

[3-[(2S)-piperazin-2-yl]phenyl] acetate (PubChem CID 171193886) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is [3-[(2S)-piperazin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(2S)-piperazin-2-yl]phenyl] acetate
PubChem CID171193886
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name[3-[(2S)-piperazin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc([C@H]2CNCCN2)c1
InChIInChI=1S/C12H16N2O2/c1-9(15)16-11-4-2-3-10(7-11)12-8-13-5-6-14-12/h2-4,7,12-14H,5-6,8H2,1H3/t12-/m1/s1
InChIKeyNNHAAMFYINGAIX-GFCCVEGCSA-N
XLogP0.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-piperazin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(2S)-piperazin-2-yl]phenyl] acetate (CID 171193886) is [3-[(2S)-piperazin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(2S)-piperazin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(2S)-piperazin-2-yl]phenyl] acetate is CC(=O)Oc1cccc([C@H]2CNCCN2)c1.
What is the InChIKey of [3-[(2S)-piperazin-2-yl]phenyl] acetate?
The InChIKey is NNHAAMFYINGAIX-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9(15)16-11-4-2-3-10(7-11)12-8-13-5-6-14-12/h2-4,7,12-14H,5-6,8H2,1H3/t12-/m1/s1.
What are the key properties of [3-[(2S)-piperazin-2-yl]phenyl] acetate?
[3-[(2S)-piperazin-2-yl]phenyl] acetate has a molecular weight of 220.27 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-piperazin-2-yl]phenyl] acetate is sourced from PubChem (CID 171193886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).