[4-[2-[(2S,6R)-6-[2-(4-acetyloxyphenyl)ethyl]-1-methylpiperidin-2-yl]ethyl]phenyl] acetate

C26H33NO4 — CID 127028535

IUPAC[4-[2-[(2S,6R)-6-[2-(4-acetyloxyphenyl)ethyl]-1-methylpiperidin-2-yl]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC(C)=O)cc3)N2C)cc1
InChIInChI=1S/C26H33NO4/c1-19(28)30-25-15-9-21(10-16-25)7-13-23-5-4-6-24(27(23)3)14-8-22-11-17-26(18-12-22)31-20(2)29/h9-12,15-18,23-24H,4-8,13-14H2,1-3H3/t23-,24+
InChIKeyGRFPEIGLBZLKER-PSWAGMNNSA-N
MW423.55 g/mol
LogP4.96
Rot. Bonds8

About [4-[2-[(2S,6R)-6-[2-(4-acetyloxyphenyl)ethyl]-1-methylpiperidin-2-yl]ethyl]phenyl] acetate

[4-[2-[(2S,6R)-6-[2-(4-acetyloxyphenyl)ethyl]-1-methylpiperidin-2-yl]ethyl]phenyl] acetate (PubChem CID 127028535) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is [4-[2-[(2S,6R)-6-[2-(4-acetyloxyphenyl)ethyl]-1-methylpiperidin-2-yl]ethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[(2S,6R)-6-[2-(4-acetyloxyphenyl)ethyl]-1-methylpiperidin-2-yl]ethyl]phenyl] acetate
PubChem CID127028535
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name[4-[2-[(2S,6R)-6-[2-(4-acetyloxyphenyl)ethyl]-1-methylpiperidin-2-yl]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC(C)=O)cc3)N2C)cc1
InChIInChI=1S/C26H33NO4/c1-19(28)30-25-15-9-21(10-16-25)7-13-23-5-4-6-24(27(23)3)14-8-22-11-17-26(18-12-22)31-20(2)29/h9-12,15-18,23-24H,4-8,13-14H2,1-3H3/t23-,24+
InChIKeyGRFPEIGLBZLKER-PSWAGMNNSA-N
XLogP4.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(6R)-1-methyl-2,6-bis(2-phenylethyl)piperidine
CID 59910919
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
CID 54119401
[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
CID 158229898
(2S,5S)-1-methyl-2,5-bis(2-phenylethyl)pyrrolidine
CID 44598246
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
(4-decylphenyl) acetate
CID 57064765
[4-[(3S)-3-aminopentyl]phenyl] acetate
CID 70393777
[4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate
CID 10584569
1-(4-methoxyphenyl)-2-[6-[2-(4-methoxyphenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone;hydrochloride
CID 45048917
[4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate
CID 57077990

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2S,6R)-6-[2-(4-acetyloxyphenyl)ethyl]-1-methylpiperidin-2-yl]ethyl]phenyl] acetate?
The IUPAC name of [4-[2-[(2S,6R)-6-[2-(4-acetyloxyphenyl)ethyl]-1-methylpiperidin-2-yl]ethyl]phenyl] acetate (CID 127028535) is [4-[2-[(2S,6R)-6-[2-(4-acetyloxyphenyl)ethyl]-1-methylpiperidin-2-yl]ethyl]phenyl] acetate.
What is the SMILES notation for [4-[2-[(2S,6R)-6-[2-(4-acetyloxyphenyl)ethyl]-1-methylpiperidin-2-yl]ethyl]phenyl] acetate?
The canonical SMILES for [4-[2-[(2S,6R)-6-[2-(4-acetyloxyphenyl)ethyl]-1-methylpiperidin-2-yl]ethyl]phenyl] acetate is CC(=O)Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC(C)=O)cc3)N2C)cc1.
What is the InChIKey of [4-[2-[(2S,6R)-6-[2-(4-acetyloxyphenyl)ethyl]-1-methylpiperidin-2-yl]ethyl]phenyl] acetate?
The InChIKey is GRFPEIGLBZLKER-PSWAGMNNSA-N. The full InChI is InChI=1S/C26H33NO4/c1-19(28)30-25-15-9-21(10-16-25)7-13-23-5-4-6-24(27(23)3)14-8-22-11-17-26(18-12-22)31-20(2)29/h9-12,15-18,23-24H,4-8,13-14H2,1-3H3/t23-,24+.
What are the key properties of [4-[2-[(2S,6R)-6-[2-(4-acetyloxyphenyl)ethyl]-1-methylpiperidin-2-yl]ethyl]phenyl] acetate?
[4-[2-[(2S,6R)-6-[2-(4-acetyloxyphenyl)ethyl]-1-methylpiperidin-2-yl]ethyl]phenyl] acetate has a molecular weight of 423.55 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2S,6R)-6-[2-(4-acetyloxyphenyl)ethyl]-1-methylpiperidin-2-yl]ethyl]phenyl] acetate is sourced from PubChem (CID 127028535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).