[(4S,6R)-1,2,2,6-tetramethylpiperidin-1-ium-4-yl] (2R)-2-hydroxy-2-phenylacetate

C17H26NO3+ — CID 86294902

IUPAC[(4S,6R)-1,2,2,6-tetramethylpiperidin-1-ium-4-yl] (2R)-2-hydroxy-2-phenylacetate
SMILESC[C@@H]1C[C@H](OC(=O)[C@H](O)c2ccccc2)CC(C)(C)[NH+]1C
InChIInChI=1S/C17H25NO3/c1-12-10-14(11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13/h5-9,12,14-15,19H,10-11H2,1-4H3/p+1/t12-,14+,15-/m1/s1
InChIKeyQSAVEGSLJISCDF-VHDGCEQUSA-O
MW292.40 g/mol
LogP1.11
Rot. Bonds3

About [(4S,6R)-1,2,2,6-tetramethylpiperidin-1-ium-4-yl] (2R)-2-hydroxy-2-phenylacetate

[(4S,6R)-1,2,2,6-tetramethylpiperidin-1-ium-4-yl] (2R)-2-hydroxy-2-phenylacetate (PubChem CID 86294902) has the molecular formula C17H26NO3+ and a molecular weight of 292.40 g/mol. Its IUPAC name is [(4S,6R)-1,2,2,6-tetramethylpiperidin-1-ium-4-yl] (2R)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(4S,6R)-1,2,2,6-tetramethylpiperidin-1-ium-4-yl] (2R)-2-hydroxy-2-phenylacetate
PubChem CID86294902
Molecular FormulaC17H26NO3+
Molecular Weight292.40 g/mol
Exact Mass292.19
IUPAC Name[(4S,6R)-1,2,2,6-tetramethylpiperidin-1-ium-4-yl] (2R)-2-hydroxy-2-phenylacetate
SMILESC[C@@H]1C[C@H](OC(=O)[C@H](O)c2ccccc2)CC(C)(C)[NH+]1C
InChIInChI=1S/C17H25NO3/c1-12-10-14(11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13/h5-9,12,14-15,19H,10-11H2,1-4H3/p+1/t12-,14+,15-/m1/s1
InChIKeyQSAVEGSLJISCDF-VHDGCEQUSA-O
XLogP1.11
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4S,6R)-1,2,2,6-tetramethylpiperidin-1-ium-4-yl] (2R)-2-hydroxy-2-phenylacetate?
The IUPAC name of [(4S,6R)-1,2,2,6-tetramethylpiperidin-1-ium-4-yl] (2R)-2-hydroxy-2-phenylacetate (CID 86294902) is [(4S,6R)-1,2,2,6-tetramethylpiperidin-1-ium-4-yl] (2R)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(4S,6R)-1,2,2,6-tetramethylpiperidin-1-ium-4-yl] (2R)-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(4S,6R)-1,2,2,6-tetramethylpiperidin-1-ium-4-yl] (2R)-2-hydroxy-2-phenylacetate is C[C@@H]1C[C@H](OC(=O)[C@H](O)c2ccccc2)CC(C)(C)[NH+]1C.
What is the InChIKey of [(4S,6R)-1,2,2,6-tetramethylpiperidin-1-ium-4-yl] (2R)-2-hydroxy-2-phenylacetate?
The InChIKey is QSAVEGSLJISCDF-VHDGCEQUSA-O. The full InChI is InChI=1S/C17H25NO3/c1-12-10-14(11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13/h5-9,12,14-15,19H,10-11H2,1-4H3/p+1/t12-,14+,15-/m1/s1.
What are the key properties of [(4S,6R)-1,2,2,6-tetramethylpiperidin-1-ium-4-yl] (2R)-2-hydroxy-2-phenylacetate?
[(4S,6R)-1,2,2,6-tetramethylpiperidin-1-ium-4-yl] (2R)-2-hydroxy-2-phenylacetate has a molecular weight of 292.40 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R)-1,2,2,6-tetramethylpiperidin-1-ium-4-yl] (2R)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 86294902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).