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

C22H25NO4 — CID 2645173

IUPAC[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C22H25NO4/c1-15-4-3-5-16(2)23(15)21(25)14-27-22(26)19-8-6-17(7-9-19)18-10-12-20(24)13-11-18/h6-13,15-16,24H,3-5,14H2,1-2H3/t15-,16-/m1/s1
InChIKeyXTFNSCWDVYOXQI-HZPDHXFCSA-N
MW367.45 g/mol
LogP4.01
Rot. Bonds4

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

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate (PubChem CID 2645173) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate.

Molecular Properties

Compound Name[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
PubChem CID2645173
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C22H25NO4/c1-15-4-3-5-16(2)23(15)21(25)14-27-22(26)19-8-6-17(7-9-19)18-10-12-20(24)13-11-18/h6-13,15-16,24H,3-5,14H2,1-2H3/t15-,16-/m1/s1
InChIKeyXTFNSCWDVYOXQI-HZPDHXFCSA-N
XLogP4.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2108773
[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-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2601982
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2601978
[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] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828473
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133637
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2653361
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 7788862
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 7854688

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
The IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate (CID 2645173) is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate.
What is the SMILES notation for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
The canonical SMILES for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate is C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
The InChIKey is XTFNSCWDVYOXQI-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15-4-3-5-16(2)23(15)21(25)14-27-22(26)19-8-6-17(7-9-19)18-10-12-20(24)13-11-18/h6-13,15-16,24H,3-5,14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate has a molecular weight of 367.45 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate is sourced from PubChem (CID 2645173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).