(1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate

C27H27NO3 — CID 539205

IUPAC(1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate
SMILESCC(=O)OC1CC(c2ccccc2)N(C(C)=O)C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C27H27NO3/c1-19(29)28-24(21-12-6-3-7-13-21)18-25(31-20(2)30)26(22-14-8-4-9-15-22)27(28)23-16-10-5-11-17-23/h3-17,24-27H,18H2,1-2H3
InChIKeyMJHOCQLFVZWVFV-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.44
Rot. Bonds4

About (1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate

(1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate (PubChem CID 539205) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate.

Molecular Properties

Compound Name(1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate
PubChem CID539205
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name(1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate
SMILESCC(=O)OC1CC(c2ccccc2)N(C(C)=O)C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C27H27NO3/c1-19(29)28-24(21-12-6-3-7-13-21)18-25(31-20(2)30)26(22-14-8-4-9-15-22)27(28)23-16-10-5-11-17-23/h3-17,24-27H,18H2,1-2H3
InChIKeyMJHOCQLFVZWVFV-UHFFFAOYSA-N
XLogP5.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S,6S)-1-acetyl-2,3,6-triphenylpiperidin-4-one
CID 11894627
(3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate
CID 15140830
[(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate
CID 101425411
[(3R,5S)-2-methyl-3-phenyl-1,2-oxazolidin-5-yl] acetate
CID 15693090
[(3R,5R)-2-methyl-3-phenyl-1,2-oxazolidin-5-yl] acetate
CID 15693091
(4-phenyl-2-adamantyl) acetate
CID 57238694
[(1R,5R,6R,8S,9R)-7-acetyl-2,2-dimethyl-6,8-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] acetate
CID 50903479
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
CID 10039969
(6-acetyloxy-1-methyl-2-oxo-4,5-diphenylpiperidin-3-yl) acetate
CID 102316172
[(3R,5R)-5-phenyloxolan-3-yl] acetate
CID 90478074
benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 101390486

Frequently Asked Questions

What is the IUPAC name of (1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate?
The IUPAC name of (1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate (CID 539205) is (1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate.
What is the SMILES notation for (1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate?
The canonical SMILES for (1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate is CC(=O)OC1CC(c2ccccc2)N(C(C)=O)C(c2ccccc2)C1c1ccccc1.
What is the InChIKey of (1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate?
The InChIKey is MJHOCQLFVZWVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-19(29)28-24(21-12-6-3-7-13-21)18-25(31-20(2)30)26(22-14-8-4-9-15-22)27(28)23-16-10-5-11-17-23/h3-17,24-27H,18H2,1-2H3.
What are the key properties of (1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate?
(1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate has a molecular weight of 413.52 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate is sourced from PubChem (CID 539205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).