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

C16H25ClN2O3 — CID 171189956

IUPAC2-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoic acid;hydrochloride
SMILESCC(C)(CO)[C@H](c1ccccc1C(=O)O)N1CCNCC1.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-16(2,11-19)14(18-9-7-17-8-10-18)12-5-3-4-6-13(12)15(20)21;/h3-6,14,17,19H,7-11H2,1-2H3,(H,20,21);1H/t14-;/m0./s1
InChIKeyZAVWRBOBSCJBCI-UQKRIMTDSA-N
MW328.84 g/mol
LogP1.77
Rot. Bonds5

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

2-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoic acid;hydrochloride (PubChem CID 171189956) has the molecular formula C16H25ClN2O3 and a molecular weight of 328.84 g/mol. Its IUPAC name is 2-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoic acid;hydrochloride
PubChem CID171189956
Molecular FormulaC16H25ClN2O3
Molecular Weight328.84 g/mol
Exact Mass328.16
IUPAC Name2-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoic acid;hydrochloride
SMILESCC(C)(CO)[C@H](c1ccccc1C(=O)O)N1CCNCC1.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-16(2,11-19)14(18-9-7-17-8-10-18)12-5-3-4-6-13(12)15(20)21;/h3-6,14,17,19H,7-11H2,1-2H3,(H,20,21);1H/t14-;/m0./s1
InChIKeyZAVWRBOBSCJBCI-UQKRIMTDSA-N
XLogP1.77
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(2,3-dichlorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190034
(3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190872
(3R)-3-(2-ethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189996
(3R)-3-(2-chloro-3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171176270
4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]naphthalen-1-ol
CID 171190699
(3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171175810
(3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171178289
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzoic acid
CID 171189039
(3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190295
(3S)-3-(1,3-benzodioxol-4-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190601
(3S)-3-(2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179281
(3S)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189797

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoic acid;hydrochloride?
The IUPAC name of 2-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoic acid;hydrochloride (CID 171189956) is 2-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoic acid;hydrochloride?
The canonical SMILES for 2-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoic acid;hydrochloride is CC(C)(CO)[C@H](c1ccccc1C(=O)O)N1CCNCC1.Cl.
What is the InChIKey of 2-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoic acid;hydrochloride?
The InChIKey is ZAVWRBOBSCJBCI-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H24N2O3.ClH/c1-16(2,11-19)14(18-9-7-17-8-10-18)12-5-3-4-6-13(12)15(20)21;/h3-6,14,17,19H,7-11H2,1-2H3,(H,20,21);1H/t14-;/m0./s1.
What are the key properties of 2-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoic acid;hydrochloride?
2-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoic acid;hydrochloride has a molecular weight of 328.84 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoic acid;hydrochloride is sourced from PubChem (CID 171189956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).