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

C24H30ClNO3 — CID 46230993

IUPAC[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] acetate;hydrochloride
SMILESCC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIInChI=1S/C24H29NO3.ClH/c1-18(26)28-24(20-12-7-4-8-13-20)17-22-15-9-14-21(25(22)2)16-23(27)19-10-5-3-6-11-19;/h3-8,10-13,21-22,24H,9,14-17H2,1-2H3;1H/t21-,22+,24+;/m1./s1
InChIKeySGTMMRVOIYDNDA-OEQHGMQKSA-N
MW415.96 g/mol
LogP5.23
Rot. Bonds7

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

[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] acetate;hydrochloride (PubChem CID 46230993) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] acetate;hydrochloride.

Molecular Properties

Compound Name[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] acetate;hydrochloride
PubChem CID46230993
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Name[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] acetate;hydrochloride
SMILESCC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIInChI=1S/C24H29NO3.ClH/c1-18(26)28-24(20-12-7-4-8-13-20)17-22-15-9-14-21(25(22)2)16-23(27)19-10-5-3-6-11-19;/h3-8,10-13,21-22,24H,9,14-17H2,1-2H3;1H/t21-,22+,24+;/m1./s1
InChIKeySGTMMRVOIYDNDA-OEQHGMQKSA-N
XLogP5.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.96
LogP ≤ 55.23
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] acetate;hydrochloride?
The IUPAC name of [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] acetate;hydrochloride (CID 46230993) is [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] acetate;hydrochloride.
What is the SMILES notation for [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] acetate;hydrochloride?
The canonical SMILES for [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] acetate;hydrochloride is CC(=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] acetate;hydrochloride?
The InChIKey is SGTMMRVOIYDNDA-OEQHGMQKSA-N. The full InChI is InChI=1S/C24H29NO3.ClH/c1-18(26)28-24(20-12-7-4-8-13-20)17-22-15-9-14-21(25(22)2)16-23(27)19-10-5-3-6-11-19;/h3-8,10-13,21-22,24H,9,14-17H2,1-2H3;1H/t21-,22+,24+;/m1./s1.
What are the key properties of [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] acetate;hydrochloride?
[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] acetate;hydrochloride has a molecular weight of 415.96 g/mol, XLogP of 5.23, 7 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] acetate;hydrochloride is sourced from PubChem (CID 46230993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).