(3S,4S,6S)-6-(4-chlorophenyl)-1,3-dimethylpiperidine-3,4-diol;hydrochloride

C13H19Cl2NO2 — CID 3051060

IUPAC(3S,4S,6S)-6-(4-chlorophenyl)-1,3-dimethylpiperidine-3,4-diol;hydrochloride
SMILESCN1C[C@](C)(O)[C@@H](O)C[C@H]1c1ccc(Cl)cc1.Cl
InChIInChI=1S/C13H18ClNO2.ClH/c1-13(17)8-15(2)11(7-12(13)16)9-3-5-10(14)6-4-9;/h3-6,11-12,16-17H,7-8H2,1-2H3;1H/t11-,12-,13-;/m0./s1
InChIKeyBJSJRHOKQIFOKT-QKWXXBCPSA-N
MW292.21 g/mol
LogP2.25
Rot. Bonds1

About (3S,4S,6S)-6-(4-chlorophenyl)-1,3-dimethylpiperidine-3,4-diol;hydrochloride

(3S,4S,6S)-6-(4-chlorophenyl)-1,3-dimethylpiperidine-3,4-diol;hydrochloride (PubChem CID 3051060) has the molecular formula C13H19Cl2NO2 and a molecular weight of 292.21 g/mol. Its IUPAC name is (3S,4S,6S)-6-(4-chlorophenyl)-1,3-dimethylpiperidine-3,4-diol;hydrochloride.

Molecular Properties

Compound Name(3S,4S,6S)-6-(4-chlorophenyl)-1,3-dimethylpiperidine-3,4-diol;hydrochloride
PubChem CID3051060
Molecular FormulaC13H19Cl2NO2
Molecular Weight292.21 g/mol
Exact Mass291.08
IUPAC Name(3S,4S,6S)-6-(4-chlorophenyl)-1,3-dimethylpiperidine-3,4-diol;hydrochloride
SMILESCN1C[C@](C)(O)[C@@H](O)C[C@H]1c1ccc(Cl)cc1.Cl
InChIInChI=1S/C13H18ClNO2.ClH/c1-13(17)8-15(2)11(7-12(13)16)9-3-5-10(14)6-4-9;/h3-6,11-12,16-17H,7-8H2,1-2H3;1H/t11-,12-,13-;/m0./s1
InChIKeyBJSJRHOKQIFOKT-QKWXXBCPSA-N
XLogP2.25
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-6-(4-chlorophenyl)-1,3-dimethylpiperidine-3,4-diol;hydrochloride?
The IUPAC name of (3S,4S,6S)-6-(4-chlorophenyl)-1,3-dimethylpiperidine-3,4-diol;hydrochloride (CID 3051060) is (3S,4S,6S)-6-(4-chlorophenyl)-1,3-dimethylpiperidine-3,4-diol;hydrochloride.
What is the SMILES notation for (3S,4S,6S)-6-(4-chlorophenyl)-1,3-dimethylpiperidine-3,4-diol;hydrochloride?
The canonical SMILES for (3S,4S,6S)-6-(4-chlorophenyl)-1,3-dimethylpiperidine-3,4-diol;hydrochloride is CN1C[C@](C)(O)[C@@H](O)C[C@H]1c1ccc(Cl)cc1.Cl.
What is the InChIKey of (3S,4S,6S)-6-(4-chlorophenyl)-1,3-dimethylpiperidine-3,4-diol;hydrochloride?
The InChIKey is BJSJRHOKQIFOKT-QKWXXBCPSA-N. The full InChI is InChI=1S/C13H18ClNO2.ClH/c1-13(17)8-15(2)11(7-12(13)16)9-3-5-10(14)6-4-9;/h3-6,11-12,16-17H,7-8H2,1-2H3;1H/t11-,12-,13-;/m0./s1.
What are the key properties of (3S,4S,6S)-6-(4-chlorophenyl)-1,3-dimethylpiperidine-3,4-diol;hydrochloride?
(3S,4S,6S)-6-(4-chlorophenyl)-1,3-dimethylpiperidine-3,4-diol;hydrochloride has a molecular weight of 292.21 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-6-(4-chlorophenyl)-1,3-dimethylpiperidine-3,4-diol;hydrochloride is sourced from PubChem (CID 3051060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).