[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate

C15H21NO2 — CID 808817

IUPAC[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate
SMILESC[C@H]1C[C@@H](OC(=O)c2ccccc2)CC(C)(C)N1
InChIInChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3/t11-,13+/m0/s1
InChIKeyZYHGIAPHLSTGMX-WCQYABFASA-N
MW247.34 g/mol
LogP2.76
Rot. Bonds2

About [(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate

[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate (PubChem CID 808817) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is [(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate.

Molecular Properties

Compound Name[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate
PubChem CID808817
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate
SMILESC[C@H]1C[C@@H](OC(=O)c2ccccc2)CC(C)(C)N1
InChIInChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3/t11-,13+/m0/s1
InChIKeyZYHGIAPHLSTGMX-WCQYABFASA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate?
The IUPAC name of [(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate (CID 808817) is [(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate.
What is the SMILES notation for [(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate?
The canonical SMILES for [(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate is C[C@H]1C[C@@H](OC(=O)c2ccccc2)CC(C)(C)N1.
What is the InChIKey of [(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate?
The InChIKey is ZYHGIAPHLSTGMX-WCQYABFASA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of [(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate?
[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate has a molecular weight of 247.34 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate is sourced from PubChem (CID 808817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).