[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate

C23H25NO4 — CID 7470676

IUPAC[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate
SMILESC[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)C1
InChIInChI=1S/C23H25NO4/c1-16-12-17(2)14-24(13-16)21(25)15-28-23(27)20-11-7-6-10-19(20)22(26)18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3/t16-,17+
InChIKeyBTIZOWQEVBRTHP-CALCHBBNSA-N
MW379.46 g/mol
LogP3.58
Rot. Bonds5

About [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate (PubChem CID 7470676) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate
PubChem CID7470676
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate
SMILESC[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)C1
InChIInChI=1S/C23H25NO4/c1-16-12-17(2)14-24(13-16)21(25)15-28-23(27)20-11-7-6-10-19(20)22(26)18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3/t16-,17+
InChIKeyBTIZOWQEVBRTHP-CALCHBBNSA-N
XLogP3.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-benzoylbenzoate
CID 7470890
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 7839656
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-aminobenzoate
CID 7781195
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2429703
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228651
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078989
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] quinoxaline-5-carboxylate
CID 23831601
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2434179
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2434178
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 7853325
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515943
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515940

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate?
The IUPAC name of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate (CID 7470676) is [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate.
What is the SMILES notation for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate?
The canonical SMILES for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate is C[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)C1.
What is the InChIKey of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate?
The InChIKey is BTIZOWQEVBRTHP-CALCHBBNSA-N. The full InChI is InChI=1S/C23H25NO4/c1-16-12-17(2)14-24(13-16)21(25)15-28-23(27)20-11-7-6-10-19(20)22(26)18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3/t16-,17+.
What are the key properties of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate?
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate has a molecular weight of 379.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate is sourced from PubChem (CID 7470676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).