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

C17H24ClNO4 — CID 3051070

IUPAC[(2R,4S,5R)-5-acetyloxy-1,5-dimethyl-2-phenylpiperidin-4-yl] acetate;hydrochloride
SMILESCC(=O)O[C@H]1C[C@H](c2ccccc2)N(C)C[C@@]1(C)OC(C)=O.Cl
InChIInChI=1S/C17H23NO4.ClH/c1-12(19)21-16-10-15(14-8-6-5-7-9-14)18(4)11-17(16,3)22-13(2)20;/h5-9,15-16H,10-11H2,1-4H3;1H/t15-,16+,17-;/m1./s1
InChIKeyIKAWBPVTEQCTRW-UNLWNTODSA-N
MW341.84 g/mol
LogP2.74
Rot. Bonds3

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

[(2R,4S,5R)-5-acetyloxy-1,5-dimethyl-2-phenylpiperidin-4-yl] acetate;hydrochloride (PubChem CID 3051070) has the molecular formula C17H24ClNO4 and a molecular weight of 341.84 g/mol. Its IUPAC name is [(2R,4S,5R)-5-acetyloxy-1,5-dimethyl-2-phenylpiperidin-4-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[(2R,4S,5R)-5-acetyloxy-1,5-dimethyl-2-phenylpiperidin-4-yl] acetate;hydrochloride
PubChem CID3051070
Molecular FormulaC17H24ClNO4
Molecular Weight341.84 g/mol
Exact Mass341.14
IUPAC Name[(2R,4S,5R)-5-acetyloxy-1,5-dimethyl-2-phenylpiperidin-4-yl] acetate;hydrochloride
SMILESCC(=O)O[C@H]1C[C@H](c2ccccc2)N(C)C[C@@]1(C)OC(C)=O.Cl
InChIInChI=1S/C17H23NO4.ClH/c1-12(19)21-16-10-15(14-8-6-5-7-9-14)18(4)11-17(16,3)22-13(2)20;/h5-9,15-16H,10-11H2,1-4H3;1H/t15-,16+,17-;/m1./s1
InChIKeyIKAWBPVTEQCTRW-UNLWNTODSA-N
XLogP2.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-acetyloxy-1,5-dimethyl-2-phenylpiperidin-4-yl] acetate;hydrochloride?
The IUPAC name of [(2R,4S,5R)-5-acetyloxy-1,5-dimethyl-2-phenylpiperidin-4-yl] acetate;hydrochloride (CID 3051070) is [(2R,4S,5R)-5-acetyloxy-1,5-dimethyl-2-phenylpiperidin-4-yl] acetate;hydrochloride.
What is the SMILES notation for [(2R,4S,5R)-5-acetyloxy-1,5-dimethyl-2-phenylpiperidin-4-yl] acetate;hydrochloride?
The canonical SMILES for [(2R,4S,5R)-5-acetyloxy-1,5-dimethyl-2-phenylpiperidin-4-yl] acetate;hydrochloride is CC(=O)O[C@H]1C[C@H](c2ccccc2)N(C)C[C@@]1(C)OC(C)=O.Cl.
What is the InChIKey of [(2R,4S,5R)-5-acetyloxy-1,5-dimethyl-2-phenylpiperidin-4-yl] acetate;hydrochloride?
The InChIKey is IKAWBPVTEQCTRW-UNLWNTODSA-N. The full InChI is InChI=1S/C17H23NO4.ClH/c1-12(19)21-16-10-15(14-8-6-5-7-9-14)18(4)11-17(16,3)22-13(2)20;/h5-9,15-16H,10-11H2,1-4H3;1H/t15-,16+,17-;/m1./s1.
What are the key properties of [(2R,4S,5R)-5-acetyloxy-1,5-dimethyl-2-phenylpiperidin-4-yl] acetate;hydrochloride?
[(2R,4S,5R)-5-acetyloxy-1,5-dimethyl-2-phenylpiperidin-4-yl] acetate;hydrochloride has a molecular weight of 341.84 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-acetyloxy-1,5-dimethyl-2-phenylpiperidin-4-yl] acetate;hydrochloride is sourced from PubChem (CID 3051070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).