[4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate

C16H22F2N2O4 — CID 171190163

IUPAC[4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@H](N2CCNCC2)C(F)(F)CO)ccc1OC(C)=O
InChIInChI=1S/C16H22F2N2O4/c1-11(22)24-13-4-3-12(9-14(13)23-2)15(16(17,18)10-21)20-7-5-19-6-8-20/h3-4,9,15,19,21H,5-8,10H2,1-2H3/t15-/m0/s1
InChIKeyXEDXJDQMZNKURM-HNNXBMFYSA-N
MW344.36 g/mol
LogP1.19
Rot. Bonds6

About [4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate

[4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate (PubChem CID 171190163) has the molecular formula C16H22F2N2O4 and a molecular weight of 344.36 g/mol. Its IUPAC name is [4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate
PubChem CID171190163
Molecular FormulaC16H22F2N2O4
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name[4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@H](N2CCNCC2)C(F)(F)CO)ccc1OC(C)=O
InChIInChI=1S/C16H22F2N2O4/c1-11(22)24-13-4-3-12(9-14(13)23-2)15(16(17,18)10-21)20-7-5-19-6-8-20/h3-4,9,15,19,21H,5-8,10H2,1-2H3/t15-/m0/s1
InChIKeyXEDXJDQMZNKURM-HNNXBMFYSA-N
XLogP1.19
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171293552
[4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171190166
[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171280958
(3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177632
[4-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
CID 171183530
[2-methoxy-4-[(1R)-1-piperazin-1-ylpropyl]phenyl] acetate
CID 171293547
[4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171189215
[2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate
CID 171280951
(3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190444
[4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate
CID 171280937
(3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175129
1-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178506

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate (CID 171190163) is [4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate is COc1cc([C@H](N2CCNCC2)C(F)(F)CO)ccc1OC(C)=O.
What is the InChIKey of [4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate?
The InChIKey is XEDXJDQMZNKURM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22F2N2O4/c1-11(22)24-13-4-3-12(9-14(13)23-2)15(16(17,18)10-21)20-7-5-19-6-8-20/h3-4,9,15,19,21H,5-8,10H2,1-2H3/t15-/m0/s1.
What are the key properties of [4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate?
[4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate has a molecular weight of 344.36 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 171190163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).