[3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride

C14H21ClN2O3 — CID 171183093

IUPAC[3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1cccc([C@@H](CO)N2CCNCC2)c1.Cl
InChIInChI=1S/C14H20N2O3.ClH/c1-11(18)19-13-4-2-3-12(9-13)14(10-17)16-7-5-15-6-8-16;/h2-4,9,14-15,17H,5-8,10H2,1H3;1H/t14-;/m1./s1
InChIKeyXQVHSUWDGFAUOQ-PFEQFJNWSA-N
MW300.79 g/mol
LogP0.97
Rot. Bonds4

About [3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride

[3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride (PubChem CID 171183093) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is [3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride
PubChem CID171183093
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name[3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1cccc([C@@H](CO)N2CCNCC2)c1.Cl
InChIInChI=1S/C14H20N2O3.ClH/c1-11(18)19-13-4-2-3-12(9-13)14(10-17)16-7-5-15-6-8-16;/h2-4,9,14-15,17H,5-8,10H2,1H3;1H/t14-;/m1./s1
InChIKeyXQVHSUWDGFAUOQ-PFEQFJNWSA-N
XLogP0.97
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride
CID 171280252
2-piperazin-1-yl-2-(3-propan-2-yloxyphenyl)ethanol
CID 61210767
(2R)-2-(3-ethoxyphenyl)-2-piperazin-1-ylethanol
CID 93471023
[3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171292852
[4-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
CID 171183530
2-(1,4-diazepan-1-yl)-2-(3-ethoxyphenyl)ethanol
CID 61048843
methyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate
CID 171183224
(2S)-2-phenyl-2-piperazin-1-ylethanol;hydrochloride
CID 171183201
1-[(1S)-2-fluoro-1-(3-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171181679
1-[(1R)-1-(3-methoxyphenyl)-3-methylbut-3-enyl]piperazine
CID 171286732
1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
CID 171290844
(2S)-2-(3,5-dimethoxyphenyl)-2-piperazin-1-ylethanol
CID 93471010

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride?
The IUPAC name of [3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride (CID 171183093) is [3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride.
What is the SMILES notation for [3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride?
The canonical SMILES for [3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride is CC(=O)Oc1cccc([C@@H](CO)N2CCNCC2)c1.Cl.
What is the InChIKey of [3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride?
The InChIKey is XQVHSUWDGFAUOQ-PFEQFJNWSA-N. The full InChI is InChI=1S/C14H20N2O3.ClH/c1-11(18)19-13-4-2-3-12(9-13)14(10-17)16-7-5-15-6-8-16;/h2-4,9,14-15,17H,5-8,10H2,1H3;1H/t14-;/m1./s1.
What are the key properties of [3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride?
[3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride is sourced from PubChem (CID 171183093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).