methyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate

C14H20N2O3 — CID 171183224

IUPACmethyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate
SMILESCOC(=O)c1cccc([C@@H](CO)N2CCNCC2)c1
InChIInChI=1S/C14H20N2O3/c1-19-14(18)12-4-2-3-11(9-12)13(10-17)16-7-5-15-6-8-16/h2-4,9,13,15,17H,5-8,10H2,1H3/t13-/m1/s1
InChIKeyQYQZFTAOSYITSF-CYBMUJFWSA-N
MW264.32 g/mol
LogP0.41
Rot. Bonds4

About methyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate

methyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate (PubChem CID 171183224) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate
PubChem CID171183224
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate
SMILESCOC(=O)c1cccc([C@@H](CO)N2CCNCC2)c1
InChIInChI=1S/C14H20N2O3/c1-19-14(18)12-4-2-3-11(9-12)13(10-17)16-7-5-15-6-8-16/h2-4,9,13,15,17H,5-8,10H2,1H3/t13-/m1/s1
InChIKeyQYQZFTAOSYITSF-CYBMUJFWSA-N
XLogP0.41
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoate;hydrochloride
CID 171190272
2-piperazin-1-yl-2-(3-propan-2-yloxyphenyl)ethanol
CID 61210767
[3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride
CID 171183093
(2R)-2-(3-ethoxyphenyl)-2-piperazin-1-ylethanol
CID 93471023
(2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol
CID 171182862
(2S)-2-phenyl-2-piperazin-1-ylethanol;hydrochloride
CID 171183201
(2R)-2-(3,4-dimethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183326
(2S)-2-(3,4-dimethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171182890
[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-(1,2,3-trihydroxypropyl)benzoate
CID 170818132
(2S)-2-(3,4-dimethylphenyl)-2-piperazin-1-ylethanol
CID 171182918

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate?
The IUPAC name of methyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate (CID 171183224) is methyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate.
What is the SMILES notation for methyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate?
The canonical SMILES for methyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate is COC(=O)c1cccc([C@@H](CO)N2CCNCC2)c1.
What is the InChIKey of methyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate?
The InChIKey is QYQZFTAOSYITSF-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-19-14(18)12-4-2-3-11(9-12)13(10-17)16-7-5-15-6-8-16/h2-4,9,13,15,17H,5-8,10H2,1H3/t13-/m1/s1.
What are the key properties of methyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate?
methyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate has a molecular weight of 264.32 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate is sourced from PubChem (CID 171183224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).