[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] butanoate;hydrochloride

C26H34ClNO3 — CID 46230996

IUPAC[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] butanoate;hydrochloride
SMILESCCCC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIInChI=1S/C26H33NO3.ClH/c1-3-11-26(29)30-25(21-14-8-5-9-15-21)19-23-17-10-16-22(27(23)2)18-24(28)20-12-6-4-7-13-20;/h4-9,12-15,22-23,25H,3,10-11,16-19H2,1-2H3;1H/t22-,23+,25+;/m1./s1
InChIKeyRLRJFORXKGTTPK-WZADYDTGSA-N
MW444.02 g/mol
LogP6.01
Rot. Bonds9

About [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] butanoate;hydrochloride

[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] butanoate;hydrochloride (PubChem CID 46230996) has the molecular formula C26H34ClNO3 and a molecular weight of 444.02 g/mol. Its IUPAC name is [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] butanoate;hydrochloride.

Molecular Properties

Compound Name[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] butanoate;hydrochloride
PubChem CID46230996
Molecular FormulaC26H34ClNO3
Molecular Weight444.02 g/mol
Exact Mass443.22
IUPAC Name[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] butanoate;hydrochloride
SMILESCCCC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIInChI=1S/C26H33NO3.ClH/c1-3-11-26(29)30-25(21-14-8-5-9-15-21)19-23-17-10-16-22(27(23)2)18-24(28)20-12-6-4-7-13-20;/h4-9,12-15,22-23,25H,3,10-11,16-19H2,1-2H3;1H/t22-,23+,25+;/m1./s1
InChIKeyRLRJFORXKGTTPK-WZADYDTGSA-N
XLogP6.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.02
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] butanoate;hydrochloride?
The IUPAC name of [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] butanoate;hydrochloride (CID 46230996) is [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] butanoate;hydrochloride.
What is the SMILES notation for [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] butanoate;hydrochloride?
The canonical SMILES for [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] butanoate;hydrochloride is CCCC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl.
What is the InChIKey of [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] butanoate;hydrochloride?
The InChIKey is RLRJFORXKGTTPK-WZADYDTGSA-N. The full InChI is InChI=1S/C26H33NO3.ClH/c1-3-11-26(29)30-25(21-14-8-5-9-15-21)19-23-17-10-16-22(27(23)2)18-24(28)20-12-6-4-7-13-20;/h4-9,12-15,22-23,25H,3,10-11,16-19H2,1-2H3;1H/t22-,23+,25+;/m1./s1.
What are the key properties of [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] butanoate;hydrochloride?
[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] butanoate;hydrochloride has a molecular weight of 444.02 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] butanoate;hydrochloride is sourced from PubChem (CID 46230996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).