[(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate

C15H21NO2 — CID 684754

IUPAC[(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate
SMILESCC(=O)O[C@@]1(c2ccccc2)C[C@H](C)CN(C)C1
InChIInChI=1S/C15H21NO2/c1-12-9-15(18-13(2)17,11-16(3)10-12)14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3/t12-,15-/m0/s1
InChIKeyQSTBERFREDOMJD-WFASDCNBSA-N
MW247.34 g/mol
LogP2.42
Rot. Bonds2

About [(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate

[(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate (PubChem CID 684754) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is [(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate
PubChem CID684754
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name[(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate
SMILESCC(=O)O[C@@]1(c2ccccc2)C[C@H](C)CN(C)C1
InChIInChI=1S/C15H21NO2/c1-12-9-15(18-13(2)17,11-16(3)10-12)14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3/t12-,15-/m0/s1
InChIKeyQSTBERFREDOMJD-WFASDCNBSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,5-dimethyl-3-phenylpiperidin-3-yl) acetate;hydrochloride
CID 126478160
(1-phenylcyclopropyl) acetate
CID 121216912
[(3R,5R)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate
CID 7079722
[(3R,5S)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate
CID 6922097
[(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
CID 97299990
(3S,5S)-1,3,5-trimethyl-4-phenylpiperidine-4-carboxylic acid
CID 86339150
[(4R)-1,3,3-trimethyl-4-phenylpiperidin-4-yl] acetate
CID 708780
[(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate
CID 7124613
(1,2-dimethyl-4-phenylpiperidin-4-yl) propanoate
CID 4741130
[(5R)-2,5-dimethyl-1-(2-methylpropyl)-4-phenylpiperidin-4-yl] acetate
CID 23765182
[(5S)-2,5-dimethyl-1-(2-methylpropyl)-4-phenylpiperidin-4-yl] acetate
CID 6618334
(4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride
CID 117067300

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate?
The IUPAC name of [(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate (CID 684754) is [(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate.
What is the SMILES notation for [(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate?
The canonical SMILES for [(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate is CC(=O)O[C@@]1(c2ccccc2)C[C@H](C)CN(C)C1.
What is the InChIKey of [(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate?
The InChIKey is QSTBERFREDOMJD-WFASDCNBSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-9-15(18-13(2)17,11-16(3)10-12)14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of [(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate?
[(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate has a molecular weight of 247.34 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate is sourced from PubChem (CID 684754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).