[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C26H31NO4 — CID 7844273

IUPAC[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)O[C@H](C)C(=O)N1[C@H](C)CCC[C@H]1C)c1ccccc1
InChIInChI=1S/C26H31NO4/c1-18-11-10-12-19(2)27(18)25(28)20(3)31-26(29)23(21-13-6-5-7-14-21)17-22-15-8-9-16-24(22)30-4/h5-9,13-20H,10-12H2,1-4H3/b23-17+/t18-,19-,20-/m1/s1
InChIKeyNNWWLDLRJIBJJF-MLKGBFLXSA-N
MW421.54 g/mol
LogP4.96
Rot. Bonds6

About [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 7844273) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID7844273
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)O[C@H](C)C(=O)N1[C@H](C)CCC[C@H]1C)c1ccccc1
InChIInChI=1S/C26H31NO4/c1-18-11-10-12-19(2)27(18)25(28)20(3)31-26(29)23(21-13-6-5-7-14-21)17-22-15-8-9-16-24(22)30-4/h5-9,13-20H,10-12H2,1-4H3/b23-17+/t18-,19-,20-/m1/s1
InChIKeyNNWWLDLRJIBJJF-MLKGBFLXSA-N
XLogP4.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7844256
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 4201936
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448203
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7844226
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7284251
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284794
(E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one
CID 46538687
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485953
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700840
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448237
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 55418905
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448198

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 7844273) is [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is COc1ccccc1/C=C(/C(=O)O[C@H](C)C(=O)N1[C@H](C)CCC[C@H]1C)c1ccccc1.
What is the InChIKey of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is NNWWLDLRJIBJJF-MLKGBFLXSA-N. The full InChI is InChI=1S/C26H31NO4/c1-18-11-10-12-19(2)27(18)25(28)20(3)31-26(29)23(21-13-6-5-7-14-21)17-22-15-8-9-16-24(22)30-4/h5-9,13-20H,10-12H2,1-4H3/b23-17+/t18-,19-,20-/m1/s1.
What are the key properties of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 421.54 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 7844273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).