[(3R,4R)-4-phenylpiperidin-3-yl] acetate

C13H17NO2 — CID 59674879

IUPAC[(3R,4R)-4-phenylpiperidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CNCC[C@@H]1c1ccccc1
InChIInChI=1S/C13H17NO2/c1-10(15)16-13-9-14-8-7-12(13)11-5-3-2-4-6-11/h2-6,12-14H,7-9H2,1H3/t12-,13+/m1/s1
InChIKeyXKRGIUMPXSHTBT-OLZOCXBDSA-N
MW219.28 g/mol
LogP1.70
Rot. Bonds2

About [(3R,4R)-4-phenylpiperidin-3-yl] acetate

[(3R,4R)-4-phenylpiperidin-3-yl] acetate (PubChem CID 59674879) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is [(3R,4R)-4-phenylpiperidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-4-phenylpiperidin-3-yl] acetate
PubChem CID59674879
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name[(3R,4R)-4-phenylpiperidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CNCC[C@@H]1c1ccccc1
InChIInChI=1S/C13H17NO2/c1-10(15)16-13-9-14-8-7-12(13)11-5-3-2-4-6-11/h2-6,12-14H,7-9H2,1H3/t12-,13+/m1/s1
InChIKeyXKRGIUMPXSHTBT-OLZOCXBDSA-N
XLogP1.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-phenylpiperidin-3-yl] acetate?
The IUPAC name of [(3R,4R)-4-phenylpiperidin-3-yl] acetate (CID 59674879) is [(3R,4R)-4-phenylpiperidin-3-yl] acetate.
What is the SMILES notation for [(3R,4R)-4-phenylpiperidin-3-yl] acetate?
The canonical SMILES for [(3R,4R)-4-phenylpiperidin-3-yl] acetate is CC(=O)O[C@H]1CNCC[C@@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-4-phenylpiperidin-3-yl] acetate?
The InChIKey is XKRGIUMPXSHTBT-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(15)16-13-9-14-8-7-12(13)11-5-3-2-4-6-11/h2-6,12-14H,7-9H2,1H3/t12-,13+/m1/s1.
What are the key properties of [(3R,4R)-4-phenylpiperidin-3-yl] acetate?
[(3R,4R)-4-phenylpiperidin-3-yl] acetate has a molecular weight of 219.28 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-phenylpiperidin-3-yl] acetate is sourced from PubChem (CID 59674879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).