[(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate

C21H34NO2+ — CID 7124613

IUPAC[(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate
SMILESCC(=O)O[C@]1(c2ccccc2)C[C@@H](C(C)(C)C)C[NH+](C(C)(C)C)C1
InChIInChI=1S/C21H33NO2/c1-16(23)24-21(17-11-9-8-10-12-17)13-18(19(2,3)4)14-22(15-21)20(5,6)7/h8-12,18H,13-15H2,1-7H3/p+1/t18-,21-/m1/s1
InChIKeyXENZICQEFWMILM-WIYYLYMNSA-O
MW332.51 g/mol
LogP3.19
Rot. Bonds2

About [(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate

[(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate (PubChem CID 7124613) has the molecular formula C21H34NO2+ and a molecular weight of 332.51 g/mol. Its IUPAC name is [(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate
PubChem CID7124613
Molecular FormulaC21H34NO2+
Molecular Weight332.51 g/mol
Exact Mass332.26
IUPAC Name[(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate
SMILESCC(=O)O[C@]1(c2ccccc2)C[C@@H](C(C)(C)C)C[NH+](C(C)(C)C)C1
InChIInChI=1S/C21H33NO2/c1-16(23)24-21(17-11-9-8-10-12-17)13-18(19(2,3)4)14-22(15-21)20(5,6)7/h8-12,18H,13-15H2,1-7H3/p+1/t18-,21-/m1/s1
InChIKeyXENZICQEFWMILM-WIYYLYMNSA-O
XLogP3.19
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(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
(1-phenylcyclopropyl) acetate
CID 121216912
[(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate
CID 684754
(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,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate
CID 11894409
(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
CID 167316143
[(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate
CID 7065841
2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid
CID 23252765
(1-cyano-2-methyl-2-phenylcyclopropyl) acetate
CID 539178

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate?
The IUPAC name of [(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate (CID 7124613) is [(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate.
What is the SMILES notation for [(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate?
The canonical SMILES for [(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate is CC(=O)O[C@]1(c2ccccc2)C[C@@H](C(C)(C)C)C[NH+](C(C)(C)C)C1.
What is the InChIKey of [(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate?
The InChIKey is XENZICQEFWMILM-WIYYLYMNSA-O. The full InChI is InChI=1S/C21H33NO2/c1-16(23)24-21(17-11-9-8-10-12-17)13-18(19(2,3)4)14-22(15-21)20(5,6)7/h8-12,18H,13-15H2,1-7H3/p+1/t18-,21-/m1/s1.
What are the key properties of [(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate?
[(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate has a molecular weight of 332.51 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate is sourced from PubChem (CID 7124613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).