[3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate

C16H21NO3 — CID 155907596

IUPAC[3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C2(C(C)=O)CCN(C)CC2)c1
InChIInChI=1S/C16H21NO3/c1-12(18)16(7-9-17(3)10-8-16)14-5-4-6-15(11-14)20-13(2)19/h4-6,11H,7-10H2,1-3H3
InChIKeyZXPASXBVYVTLRG-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.16
Rot. Bonds3

About [3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate

[3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate (PubChem CID 155907596) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate
PubChem CID155907596
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C2(C(C)=O)CCN(C)CC2)c1
InChIInChI=1S/C16H21NO3/c1-12(18)16(7-9-17(3)10-8-16)14-5-4-6-15(11-14)20-13(2)19/h4-6,11H,7-10H2,1-3H3
InChIKeyZXPASXBVYVTLRG-UHFFFAOYSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate?
The IUPAC name of [3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate (CID 155907596) is [3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate.
What is the SMILES notation for [3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate?
The canonical SMILES for [3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate is CC(=O)Oc1cccc(C2(C(C)=O)CCN(C)CC2)c1.
What is the InChIKey of [3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate?
The InChIKey is ZXPASXBVYVTLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(18)16(7-9-17(3)10-8-16)14-5-4-6-15(11-14)20-13(2)19/h4-6,11H,7-10H2,1-3H3.
What are the key properties of [3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate?
[3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate has a molecular weight of 275.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate is sourced from PubChem (CID 155907596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).