(5-acetyloxy-4-hydroxy-1-methyl-6-oxo-4-phenylpiperidin-3-yl)methyl acetate

C17H21NO6 — CID 12063586

IUPAC(5-acetyloxy-4-hydroxy-1-methyl-6-oxo-4-phenylpiperidin-3-yl)methyl acetate
SMILESCC(=O)OCC1CN(C)C(=O)C(OC(C)=O)C1(O)c1ccccc1
InChIInChI=1S/C17H21NO6/c1-11(19)23-10-14-9-18(3)16(21)15(24-12(2)20)17(14,22)13-7-5-4-6-8-13/h4-8,14-15,22H,9-10H2,1-3H3
InChIKeyNYXFWILLMISAGF-UHFFFAOYSA-N
MW335.36 g/mol
LogP0.46
Rot. Bonds4

About (5-acetyloxy-4-hydroxy-1-methyl-6-oxo-4-phenylpiperidin-3-yl)methyl acetate

(5-acetyloxy-4-hydroxy-1-methyl-6-oxo-4-phenylpiperidin-3-yl)methyl acetate (PubChem CID 12063586) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is (5-acetyloxy-4-hydroxy-1-methyl-6-oxo-4-phenylpiperidin-3-yl)methyl acetate.

Molecular Properties

Compound Name(5-acetyloxy-4-hydroxy-1-methyl-6-oxo-4-phenylpiperidin-3-yl)methyl acetate
PubChem CID12063586
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name(5-acetyloxy-4-hydroxy-1-methyl-6-oxo-4-phenylpiperidin-3-yl)methyl acetate
SMILESCC(=O)OCC1CN(C)C(=O)C(OC(C)=O)C1(O)c1ccccc1
InChIInChI=1S/C17H21NO6/c1-11(19)23-10-14-9-18(3)16(21)15(24-12(2)20)17(14,22)13-7-5-4-6-8-13/h4-8,14-15,22H,9-10H2,1-3H3
InChIKeyNYXFWILLMISAGF-UHFFFAOYSA-N
XLogP0.46
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6-acetyloxy-1-methyl-2-oxo-4,5-diphenylpiperidin-3-yl) acetate
CID 102316172
diethyl 5-hydroxy-1,6-dimethyl-5-phenylpiperidine-3,4-dicarboxylate
CID 75011540
[(1R,2S,3R,5R)-2-acetamido-5-acetyloxy-2-methyl-3-phenylcyclohexyl]methyl acetate
CID 11046635
[(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate
CID 102494427
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)-6-hydroxyoxan-2-yl]methyl acetate
CID 56993248
[(2R,3S,4R)-3-acetyloxy-4,5-dihydroxy-5-methoxyoxolan-2-yl]methyl acetate
CID 87068434
CID 58705078
CID 58705078
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
[1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate
CID 70494182
[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-5-hydroxyoxan-2-yl]methyl acetate
CID 101234128
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-4-hydroxy-1-methyl-6-oxo-4-phenylpiperidin-3-yl)methyl acetate?
The IUPAC name of (5-acetyloxy-4-hydroxy-1-methyl-6-oxo-4-phenylpiperidin-3-yl)methyl acetate (CID 12063586) is (5-acetyloxy-4-hydroxy-1-methyl-6-oxo-4-phenylpiperidin-3-yl)methyl acetate.
What is the SMILES notation for (5-acetyloxy-4-hydroxy-1-methyl-6-oxo-4-phenylpiperidin-3-yl)methyl acetate?
The canonical SMILES for (5-acetyloxy-4-hydroxy-1-methyl-6-oxo-4-phenylpiperidin-3-yl)methyl acetate is CC(=O)OCC1CN(C)C(=O)C(OC(C)=O)C1(O)c1ccccc1.
What is the InChIKey of (5-acetyloxy-4-hydroxy-1-methyl-6-oxo-4-phenylpiperidin-3-yl)methyl acetate?
The InChIKey is NYXFWILLMISAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-11(19)23-10-14-9-18(3)16(21)15(24-12(2)20)17(14,22)13-7-5-4-6-8-13/h4-8,14-15,22H,9-10H2,1-3H3.
What are the key properties of (5-acetyloxy-4-hydroxy-1-methyl-6-oxo-4-phenylpiperidin-3-yl)methyl acetate?
(5-acetyloxy-4-hydroxy-1-methyl-6-oxo-4-phenylpiperidin-3-yl)methyl acetate has a molecular weight of 335.36 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-4-hydroxy-1-methyl-6-oxo-4-phenylpiperidin-3-yl)methyl acetate is sourced from PubChem (CID 12063586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).