methyl 3-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoate;hydrochloride

C17H27ClN2O3 — CID 171190272

IUPACmethyl 3-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@H](N2CCNCC2)C(C)(C)CO)c1.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-17(2,12-20)15(19-9-7-18-8-10-19)13-5-4-6-14(11-13)16(21)22-3;/h4-6,11,15,18,20H,7-10,12H2,1-3H3;1H/t15-;/m0./s1
InChIKeyLGWHXWDYSCPQMI-RSAXXLAASA-N
MW342.87 g/mol
LogP1.86
Rot. Bonds5

About methyl 3-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoate;hydrochloride

methyl 3-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoate;hydrochloride (PubChem CID 171190272) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is methyl 3-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoate;hydrochloride
PubChem CID171190272
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC Namemethyl 3-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@H](N2CCNCC2)C(C)(C)CO)c1.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-17(2,12-20)15(19-9-7-18-8-10-19)13-5-4-6-14(11-13)16(21)22-3;/h4-6,11,15,18,20H,7-10,12H2,1-3H3;1H/t15-;/m0./s1
InChIKeyLGWHXWDYSCPQMI-RSAXXLAASA-N
XLogP1.86
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate
CID 171183224
(3R)-3-(3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178483
methyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate
CID 171250953
(3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190444
[4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171190166
5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenol;hydrochloride
CID 171189857
(3R)-3-(4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190504
(3R)-3-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178840
(3R)-3-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190736
(3S)-3-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171175450
(3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189970
2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171190596

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoate;hydrochloride (CID 171190272) is methyl 3-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoate;hydrochloride is COC(=O)c1cccc([C@H](N2CCNCC2)C(C)(C)CO)c1.Cl.
What is the InChIKey of methyl 3-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoate;hydrochloride?
The InChIKey is LGWHXWDYSCPQMI-RSAXXLAASA-N. The full InChI is InChI=1S/C17H26N2O3.ClH/c1-17(2,12-20)15(19-9-7-18-8-10-19)13-5-4-6-14(11-13)16(21)22-3;/h4-6,11,15,18,20H,7-10,12H2,1-3H3;1H/t15-;/m0./s1.
What are the key properties of methyl 3-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoate;hydrochloride?
methyl 3-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoate;hydrochloride has a molecular weight of 342.87 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoate;hydrochloride is sourced from PubChem (CID 171190272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).