(2S,5R)-2-(2,4-dimethoxyphenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one;hydrochloride

C15H22ClNO4 — CID 3050451

IUPAC(2S,5R)-2-(2,4-dimethoxyphenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one;hydrochloride
SMILESCOc1ccc([C@@H]2CC(=O)[C@](C)(O)CN2C)c(OC)c1.Cl
InChIInChI=1S/C15H21NO4.ClH/c1-15(18)9-16(2)12(8-14(15)17)11-6-5-10(19-3)7-13(11)20-4;/h5-7,12,18H,8-9H2,1-4H3;1H/t12-,15+;/m0./s1
InChIKeyYZXWMGHTHBNAET-SBKWZQTDSA-N
MW315.80 g/mol
LogP1.82
Rot. Bonds3

About (2S,5R)-2-(2,4-dimethoxyphenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one;hydrochloride

(2S,5R)-2-(2,4-dimethoxyphenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one;hydrochloride (PubChem CID 3050451) has the molecular formula C15H22ClNO4 and a molecular weight of 315.80 g/mol. Its IUPAC name is (2S,5R)-2-(2,4-dimethoxyphenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-2-(2,4-dimethoxyphenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one;hydrochloride
PubChem CID3050451
Molecular FormulaC15H22ClNO4
Molecular Weight315.80 g/mol
Exact Mass315.12
IUPAC Name(2S,5R)-2-(2,4-dimethoxyphenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one;hydrochloride
SMILESCOc1ccc([C@@H]2CC(=O)[C@](C)(O)CN2C)c(OC)c1.Cl
InChIInChI=1S/C15H21NO4.ClH/c1-15(18)9-16(2)12(8-14(15)17)11-6-5-10(19-3)7-13(11)20-4;/h5-7,12,18H,8-9H2,1-4H3;1H/t12-,15+;/m0./s1
InChIKeyYZXWMGHTHBNAET-SBKWZQTDSA-N
XLogP1.82
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(2,4-dimethoxyphenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one;hydrochloride?
The IUPAC name of (2S,5R)-2-(2,4-dimethoxyphenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one;hydrochloride (CID 3050451) is (2S,5R)-2-(2,4-dimethoxyphenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one;hydrochloride.
What is the SMILES notation for (2S,5R)-2-(2,4-dimethoxyphenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one;hydrochloride?
The canonical SMILES for (2S,5R)-2-(2,4-dimethoxyphenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one;hydrochloride is COc1ccc([C@@H]2CC(=O)[C@](C)(O)CN2C)c(OC)c1.Cl.
What is the InChIKey of (2S,5R)-2-(2,4-dimethoxyphenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one;hydrochloride?
The InChIKey is YZXWMGHTHBNAET-SBKWZQTDSA-N. The full InChI is InChI=1S/C15H21NO4.ClH/c1-15(18)9-16(2)12(8-14(15)17)11-6-5-10(19-3)7-13(11)20-4;/h5-7,12,18H,8-9H2,1-4H3;1H/t12-,15+;/m0./s1.
What are the key properties of (2S,5R)-2-(2,4-dimethoxyphenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one;hydrochloride?
(2S,5R)-2-(2,4-dimethoxyphenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one;hydrochloride has a molecular weight of 315.80 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(2,4-dimethoxyphenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one;hydrochloride is sourced from PubChem (CID 3050451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).