[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate

C22H25NO4 — CID 2601982

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(-c3ccc(O)cc3)cc2)C1
InChIInChI=1S/C22H25NO4/c1-15-11-16(2)13-23(12-15)21(25)14-27-22(26)19-5-3-17(4-6-19)18-7-9-20(24)10-8-18/h3-10,15-16,24H,11-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyBIQRFZIIISAODG-HOTGVXAUSA-N
MW367.44 g/mol
LogP3.72
Rot. Bonds4

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate (PubChem CID 2601982) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
PubChem CID2601982
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(-c3ccc(O)cc3)cc2)C1
InChIInChI=1S/C22H25NO4/c1-15-11-16(2)13-23(12-15)21(25)14-27-22(26)19-5-3-17(4-6-19)18-7-9-20(24)10-8-18/h3-10,15-16,24H,11-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyBIQRFZIIISAODG-HOTGVXAUSA-N
XLogP3.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2601978
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2429703
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23739221
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-aminobenzoate
CID 7781195
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668461
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592108
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2430465
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2645173
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646557
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 7728055
ethyl 4-[2-(4-hydroxybenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7777030
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate (CID 2601982) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate is C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(-c3ccc(O)cc3)cc2)C1.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
The InChIKey is BIQRFZIIISAODG-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15-11-16(2)13-23(12-15)21(25)14-27-22(26)19-5-3-17(4-6-19)18-7-9-20(24)10-8-18/h3-10,15-16,24H,11-14H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate has a molecular weight of 367.44 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate is sourced from PubChem (CID 2601982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).