acetic acid;(3-piperidin-2-ylphenyl) acetate

C15H21NO4 — CID 162323742

IUPACacetic acid;(3-piperidin-2-ylphenyl) acetate
SMILESCC(=O)O.CC(=O)Oc1cccc(C2CCCCN2)c1
InChIInChI=1S/C13H17NO2.C2H4O2/c1-10(15)16-12-6-4-5-11(9-12)13-7-2-3-8-14-13;1-2(3)4/h4-6,9,13-14H,2-3,7-8H2,1H3;1H3,(H,3,4)
InChIKeyXSSKRFSZDKPOGF-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.52
Rot. Bonds2

About acetic acid;(3-piperidin-2-ylphenyl) acetate

acetic acid;(3-piperidin-2-ylphenyl) acetate (PubChem CID 162323742) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is acetic acid;(3-piperidin-2-ylphenyl) acetate.

Molecular Properties

Compound Nameacetic acid;(3-piperidin-2-ylphenyl) acetate
PubChem CID162323742
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameacetic acid;(3-piperidin-2-ylphenyl) acetate
SMILESCC(=O)O.CC(=O)Oc1cccc(C2CCCCN2)c1
InChIInChI=1S/C13H17NO2.C2H4O2/c1-10(15)16-12-6-4-5-11(9-12)13-7-2-3-8-14-13;1-2(3)4/h4-6,9,13-14H,2-3,7-8H2,1H3;1H3,(H,3,4)
InChIKeyXSSKRFSZDKPOGF-UHFFFAOYSA-N
XLogP2.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[(2R)-piperidin-2-yl]phenyl] acetate
CID 131481230
[3-[(2S)-piperazin-2-yl]phenyl] acetate
CID 171193886
acetic acid;3-piperidin-2-ylpyridine
CID 175134059
[2-methoxy-4-[(2S)-piperidin-2-yl]phenyl] acetate;hydrochloride
CID 171195107
methyl 3-piperidin-2-ylbenzoate;hydrochloride
CID 91798908
3-[(2S)-piperidin-2-yl]phenol
CID 55277853
N-[3-[(2S)-pyrrolidin-2-yl]phenyl]acetamide
CID 66518494
3-[(2S)-piperidin-2-yl]benzamide;hydrochloride
CID 154574752
(2R)-2-(3-methylphenyl)azepane
CID 7048257
(2S)-2-phenylpiperidine
CID 10997356
[3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate
CID 89088959
4-[3-[(2S)-azepan-2-yl]phenyl]benzoic acid
CID 124941416

Frequently Asked Questions

What is the IUPAC name of acetic acid;(3-piperidin-2-ylphenyl) acetate?
The IUPAC name of acetic acid;(3-piperidin-2-ylphenyl) acetate (CID 162323742) is acetic acid;(3-piperidin-2-ylphenyl) acetate.
What is the SMILES notation for acetic acid;(3-piperidin-2-ylphenyl) acetate?
The canonical SMILES for acetic acid;(3-piperidin-2-ylphenyl) acetate is CC(=O)O.CC(=O)Oc1cccc(C2CCCCN2)c1.
What is the InChIKey of acetic acid;(3-piperidin-2-ylphenyl) acetate?
The InChIKey is XSSKRFSZDKPOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.C2H4O2/c1-10(15)16-12-6-4-5-11(9-12)13-7-2-3-8-14-13;1-2(3)4/h4-6,9,13-14H,2-3,7-8H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;(3-piperidin-2-ylphenyl) acetate?
acetic acid;(3-piperidin-2-ylphenyl) acetate has a molecular weight of 279.34 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3-piperidin-2-ylphenyl) acetate is sourced from PubChem (CID 162323742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).