[(3R,5R)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate

C18H28NO2+ — CID 7079722

IUPAC[(3R,5R)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate
SMILESCC(=O)O[C@@]1(c2ccccc2)C[C@@H](C)C[NH+](C(C)(C)C)C1
InChIInChI=1S/C18H27NO2/c1-14-11-18(21-15(2)20,16-9-7-6-8-10-16)13-19(12-14)17(3,4)5/h6-10,14H,11-13H2,1-5H3/p+1/t14-,18+/m1/s1
InChIKeyCBBJQWWDAAESRN-KDOFPFPSSA-O
MW290.43 g/mol
LogP2.17
Rot. Bonds2

About [(3R,5R)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate

[(3R,5R)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate (PubChem CID 7079722) has the molecular formula C18H28NO2+ and a molecular weight of 290.43 g/mol. Its IUPAC name is [(3R,5R)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate
PubChem CID7079722
Molecular FormulaC18H28NO2+
Molecular Weight290.43 g/mol
Exact Mass290.21
IUPAC Name[(3R,5R)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate
SMILESCC(=O)O[C@@]1(c2ccccc2)C[C@@H](C)C[NH+](C(C)(C)C)C1
InChIInChI=1S/C18H27NO2/c1-14-11-18(21-15(2)20,16-9-7-6-8-10-16)13-19(12-14)17(3,4)5/h6-10,14H,11-13H2,1-5H3/p+1/t14-,18+/m1/s1
InChIKeyCBBJQWWDAAESRN-KDOFPFPSSA-O
XLogP2.17
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R,5S)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate
CID 6922097
[(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate
CID 7124613
[(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate
CID 684754
(1-phenylcyclopropyl) acetate
CID 121216912
(1,5-dimethyl-3-phenylpiperidin-3-yl) acetate;hydrochloride
CID 126478160
[1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate
CID 54763763
3,7-ditert-butyl-1,5-diphenyl-3,7-diazoniabicyclo[3.3.1]nonan-9-one
CID 7317113
[(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate
CID 7065841
(1,2-dimethyl-4-phenylpiperidin-4-yl) propanoate
CID 4741130
(3,3,5-trimethyl-1-phenylcyclohexyl) hexanoate
CID 71418817
(2-methyl-4-phenylpiperidin-4-yl) 3-methylbut-2-enoate;hydrochloride
CID 25079364
[(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate
CID 7453243

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate?
The IUPAC name of [(3R,5R)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate (CID 7079722) is [(3R,5R)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate.
What is the SMILES notation for [(3R,5R)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate?
The canonical SMILES for [(3R,5R)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate is CC(=O)O[C@@]1(c2ccccc2)C[C@@H](C)C[NH+](C(C)(C)C)C1.
What is the InChIKey of [(3R,5R)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate?
The InChIKey is CBBJQWWDAAESRN-KDOFPFPSSA-O. The full InChI is InChI=1S/C18H27NO2/c1-14-11-18(21-15(2)20,16-9-7-6-8-10-16)13-19(12-14)17(3,4)5/h6-10,14H,11-13H2,1-5H3/p+1/t14-,18+/m1/s1.
What are the key properties of [(3R,5R)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate?
[(3R,5R)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate has a molecular weight of 290.43 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate is sourced from PubChem (CID 7079722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).