[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate

C17H23NO4 — CID 2108773

IUPAC[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C17H23NO4/c1-12-4-3-5-13(2)18(12)16(20)11-22-17(21)15-8-6-14(10-19)7-9-15/h6-9,12-13,19H,3-5,10-11H2,1-2H3/t12-,13+
InChIKeyLJFKYQKICKFSIJ-BETUJISGSA-N
MW305.37 g/mol
LogP2.13
Rot. Bonds4

About [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 2108773) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID2108773
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C17H23NO4/c1-12-4-3-5-13(2)18(12)16(20)11-22-17(21)15-8-6-14(10-19)7-9-15/h6-9,12-13,19H,3-5,10-11H2,1-2H3/t12-,13+
InChIKeyLJFKYQKICKFSIJ-BETUJISGSA-N
XLogP2.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2645173
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 42900565
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204410
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2387502
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943472
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 2350620
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3508798
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 7788862
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828473
[2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
CID 41175982
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7363353
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 55306275

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 2108773) is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate is C[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccc(CO)cc1.
What is the InChIKey of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is LJFKYQKICKFSIJ-BETUJISGSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12-4-3-5-13(2)18(12)16(20)11-22-17(21)15-8-6-14(10-19)7-9-15/h6-9,12-13,19H,3-5,10-11H2,1-2H3/t12-,13+.
What are the key properties of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 305.37 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2108773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).