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

C16H22ClNO3 — CID 155907816

IUPAC[3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1cccc(C2(C(C)=O)CCN(C)CC2)c1.Cl
InChIInChI=1S/C16H21NO3.ClH/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;1H
InChIKeySPPGJSZRCRLGOO-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.59
Rot. Bonds3

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

[3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate;hydrochloride (PubChem CID 155907816) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is [3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate;hydrochloride
PubChem CID155907816
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name[3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1cccc(C2(C(C)=O)CCN(C)CC2)c1.Cl
InChIInChI=1S/C16H21NO3.ClH/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;1H
InChIKeySPPGJSZRCRLGOO-UHFFFAOYSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.59
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;hydrochloride?
The IUPAC name of [3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate;hydrochloride (CID 155907816) is [3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate;hydrochloride.
What is the SMILES notation for [3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate;hydrochloride?
The canonical SMILES for [3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate;hydrochloride is CC(=O)Oc1cccc(C2(C(C)=O)CCN(C)CC2)c1.Cl.
What is the InChIKey of [3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate;hydrochloride?
The InChIKey is SPPGJSZRCRLGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3.ClH/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;1H.
What are the key properties of [3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate;hydrochloride?
[3-(4-acetyl-1-methylpiperidin-4-yl)phenyl] acetate;hydrochloride has a molecular weight of 311.81 g/mol, XLogP of 2.59, 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;hydrochloride is sourced from PubChem (CID 155907816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).