[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate

C23H25NO5 — CID 7860674

IUPAC[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1cccc(/C=C(/C(=O)OCC(=O)NC[C@@H]2CCCO2)c2ccccc2)c1
InChIInChI=1S/C23H25NO5/c1-27-19-10-5-7-17(13-19)14-21(18-8-3-2-4-9-18)23(26)29-16-22(25)24-15-20-11-6-12-28-20/h2-5,7-10,13-14,20H,6,11-12,15-16H2,1H3,(H,24,25)/b21-14+/t20-/m0/s1
InChIKeyHOHRJVUMEDOOHD-LQOIVRHRSA-N
MW395.46 g/mol
LogP3.07
Rot. Bonds8

About [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 7860674) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID7860674
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1cccc(/C=C(/C(=O)OCC(=O)NC[C@@H]2CCCO2)c2ccccc2)c1
InChIInChI=1S/C23H25NO5/c1-27-19-10-5-7-17(13-19)14-21(18-8-3-2-4-9-18)23(26)29-16-22(25)24-15-20-11-6-12-28-20/h2-5,7-10,13-14,20H,6,11-12,15-16H2,1H3,(H,24,25)/b21-14+/t20-/m0/s1
InChIKeyHOHRJVUMEDOOHD-LQOIVRHRSA-N
XLogP3.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-ethoxybenzoate
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[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-methoxybenzoate
CID 4188919
2-(3-acetylphenoxy)-N-cycloheptylacetamide
CID 4826327
[2-(cyclooctylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 6151532
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6182229
[2-(Cyclopentylamino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840249
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CID 9461986

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate (CID 7860674) is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate is COc1cccc(/C=C(/C(=O)OCC(=O)NC[C@@H]2CCCO2)c2ccccc2)c1.
What is the InChIKey of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is HOHRJVUMEDOOHD-LQOIVRHRSA-N. The full InChI is InChI=1S/C23H25NO5/c1-27-19-10-5-7-17(13-19)14-21(18-8-3-2-4-9-18)23(26)29-16-22(25)24-15-20-11-6-12-28-20/h2-5,7-10,13-14,20H,6,11-12,15-16H2,1H3,(H,24,25)/b21-14+/t20-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 395.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 7860674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).