[4-[acetyloxy(piperidin-2-yl)methyl]phenyl] acetate

C16H21NO4 — CID 154219791

IUPAC[4-[acetyloxy(piperidin-2-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(OC(C)=O)C2CCCCN2)cc1
InChIInChI=1S/C16H21NO4/c1-11(18)20-14-8-6-13(7-9-14)16(21-12(2)19)15-5-3-4-10-17-15/h6-9,15-17H,3-5,10H2,1-2H3
InChIKeyTZJDGAKPQAQXAZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.36
Rot. Bonds4

About [4-[acetyloxy(piperidin-2-yl)methyl]phenyl] acetate

[4-[acetyloxy(piperidin-2-yl)methyl]phenyl] acetate (PubChem CID 154219791) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [4-[acetyloxy(piperidin-2-yl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[acetyloxy(piperidin-2-yl)methyl]phenyl] acetate
PubChem CID154219791
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[4-[acetyloxy(piperidin-2-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(OC(C)=O)C2CCCCN2)cc1
InChIInChI=1S/C16H21NO4/c1-11(18)20-14-8-6-13(7-9-14)16(21-12(2)19)15-5-3-4-10-17-15/h6-9,15-17H,3-5,10H2,1-2H3
InChIKeyTZJDGAKPQAQXAZ-UHFFFAOYSA-N
XLogP2.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(S)-phenyl-[(2S)-piperidin-2-yl]methyl] acetate;hydrochloride
CID 71573118
[(4-acetamidophenyl)-piperidin-2-ylmethyl] acetate;hydrochloride
CID 160711504
methyl (2R)-2-(4-methoxyphenyl)-2-[(2R)-piperidin-2-yl]acetate
CID 10587632
[cyclohexyl(piperidin-2-yl)methyl] acetate;ethane
CID 155732233
[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate
CID 70499233
[4-[(R)-amino(cyclopropyl)methyl]phenyl] acetate
CID 171209811
[4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate
CID 101205485
[(4-bromophenyl)-cyclohexylmethyl] acetate
CID 22503006
(4-ethoxyphenyl)-piperidin-2-ylmethanamine
CID 116935668
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
ethane;(4-methoxyphenyl)-pyrrolidin-2-ylmethanol
CID 142507524
ethyl (2R)-2-naphthalen-2-yl-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
CID 171381395

Frequently Asked Questions

What is the IUPAC name of [4-[acetyloxy(piperidin-2-yl)methyl]phenyl] acetate?
The IUPAC name of [4-[acetyloxy(piperidin-2-yl)methyl]phenyl] acetate (CID 154219791) is [4-[acetyloxy(piperidin-2-yl)methyl]phenyl] acetate.
What is the SMILES notation for [4-[acetyloxy(piperidin-2-yl)methyl]phenyl] acetate?
The canonical SMILES for [4-[acetyloxy(piperidin-2-yl)methyl]phenyl] acetate is CC(=O)Oc1ccc(C(OC(C)=O)C2CCCCN2)cc1.
What is the InChIKey of [4-[acetyloxy(piperidin-2-yl)methyl]phenyl] acetate?
The InChIKey is TZJDGAKPQAQXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(18)20-14-8-6-13(7-9-14)16(21-12(2)19)15-5-3-4-10-17-15/h6-9,15-17H,3-5,10H2,1-2H3.
What are the key properties of [4-[acetyloxy(piperidin-2-yl)methyl]phenyl] acetate?
[4-[acetyloxy(piperidin-2-yl)methyl]phenyl] acetate has a molecular weight of 291.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyloxy(piperidin-2-yl)methyl]phenyl] acetate is sourced from PubChem (CID 154219791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).