[(2S,4S,5R)-5-acetyloxy-1,5-dimethyl-2-(4-methylphenyl)piperidin-4-yl] acetate;hydrochloride

C18H26ClNO4 — CID 3051078

IUPAC[(2S,4S,5R)-5-acetyloxy-1,5-dimethyl-2-(4-methylphenyl)piperidin-4-yl] acetate;hydrochloride
SMILESCC(=O)O[C@H]1C[C@@H](c2ccc(C)cc2)N(C)C[C@@]1(C)OC(C)=O.Cl
InChIInChI=1S/C18H25NO4.ClH/c1-12-6-8-15(9-7-12)16-10-17(22-13(2)20)18(4,11-19(16)5)23-14(3)21;/h6-9,16-17H,10-11H2,1-5H3;1H/t16-,17-,18+;/m0./s1
InChIKeyOPCXTXWMXQGQJZ-WSLRHHBVSA-N
MW355.86 g/mol
LogP3.05
Rot. Bonds3

About [(2S,4S,5R)-5-acetyloxy-1,5-dimethyl-2-(4-methylphenyl)piperidin-4-yl] acetate;hydrochloride

[(2S,4S,5R)-5-acetyloxy-1,5-dimethyl-2-(4-methylphenyl)piperidin-4-yl] acetate;hydrochloride (PubChem CID 3051078) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is [(2S,4S,5R)-5-acetyloxy-1,5-dimethyl-2-(4-methylphenyl)piperidin-4-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[(2S,4S,5R)-5-acetyloxy-1,5-dimethyl-2-(4-methylphenyl)piperidin-4-yl] acetate;hydrochloride
PubChem CID3051078
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Name[(2S,4S,5R)-5-acetyloxy-1,5-dimethyl-2-(4-methylphenyl)piperidin-4-yl] acetate;hydrochloride
SMILESCC(=O)O[C@H]1C[C@@H](c2ccc(C)cc2)N(C)C[C@@]1(C)OC(C)=O.Cl
InChIInChI=1S/C18H25NO4.ClH/c1-12-6-8-15(9-7-12)16-10-17(22-13(2)20)18(4,11-19(16)5)23-14(3)21;/h6-9,16-17H,10-11H2,1-5H3;1H/t16-,17-,18+;/m0./s1
InChIKeyOPCXTXWMXQGQJZ-WSLRHHBVSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-5-acetyloxy-1,5-dimethyl-2-(4-methylphenyl)piperidin-4-yl] acetate;hydrochloride?
The IUPAC name of [(2S,4S,5R)-5-acetyloxy-1,5-dimethyl-2-(4-methylphenyl)piperidin-4-yl] acetate;hydrochloride (CID 3051078) is [(2S,4S,5R)-5-acetyloxy-1,5-dimethyl-2-(4-methylphenyl)piperidin-4-yl] acetate;hydrochloride.
What is the SMILES notation for [(2S,4S,5R)-5-acetyloxy-1,5-dimethyl-2-(4-methylphenyl)piperidin-4-yl] acetate;hydrochloride?
The canonical SMILES for [(2S,4S,5R)-5-acetyloxy-1,5-dimethyl-2-(4-methylphenyl)piperidin-4-yl] acetate;hydrochloride is CC(=O)O[C@H]1C[C@@H](c2ccc(C)cc2)N(C)C[C@@]1(C)OC(C)=O.Cl.
What is the InChIKey of [(2S,4S,5R)-5-acetyloxy-1,5-dimethyl-2-(4-methylphenyl)piperidin-4-yl] acetate;hydrochloride?
The InChIKey is OPCXTXWMXQGQJZ-WSLRHHBVSA-N. The full InChI is InChI=1S/C18H25NO4.ClH/c1-12-6-8-15(9-7-12)16-10-17(22-13(2)20)18(4,11-19(16)5)23-14(3)21;/h6-9,16-17H,10-11H2,1-5H3;1H/t16-,17-,18+;/m0./s1.
What are the key properties of [(2S,4S,5R)-5-acetyloxy-1,5-dimethyl-2-(4-methylphenyl)piperidin-4-yl] acetate;hydrochloride?
[(2S,4S,5R)-5-acetyloxy-1,5-dimethyl-2-(4-methylphenyl)piperidin-4-yl] acetate;hydrochloride has a molecular weight of 355.86 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-5-acetyloxy-1,5-dimethyl-2-(4-methylphenyl)piperidin-4-yl] acetate;hydrochloride is sourced from PubChem (CID 3051078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).