[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C23H25NO5 — CID 7697931

IUPAC[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)O[C@H](C(=O)N2CCCC2)c2ccccc2)c1
InChIInChI=1S/C23H25NO5/c1-27-19-11-12-20(28-2)18(16-19)10-13-21(25)29-22(17-8-4-3-5-9-17)23(26)24-14-6-7-15-24/h3-5,8-13,16,22H,6-7,14-15H2,1-2H3/b13-10+/t22-/m0/s1
InChIKeyZRPULOMNUHCEOG-FLSMSTFGSA-N
MW395.46 g/mol
LogP3.62
Rot. Bonds7

About [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 7697931) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID7697931
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)O[C@H](C(=O)N2CCCC2)c2ccccc2)c1
InChIInChI=1S/C23H25NO5/c1-27-19-11-12-20(28-2)18(16-19)10-13-21(25)29-22(17-8-4-3-5-9-17)23(26)24-14-6-7-15-24/h3-5,8-13,16,22H,6-7,14-15H2,1-2H3/b13-10+/t22-/m0/s1
InChIKeyZRPULOMNUHCEOG-FLSMSTFGSA-N
XLogP3.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 8641093
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7700496
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8908487
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7716147
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 24579228
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-hydroxy-5-methoxybenzoate
CID 7716245
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-fluoro-4-methoxybenzoate
CID 8837625
[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2,5-dimethoxybenzoate
CID 7716217
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2,4,5-trimethoxybenzoate
CID 18198886
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 3-fluoro-4-methoxybenzoate
CID 7736918
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] acetate
CID 901702

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 7697931) is [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(/C=C/C(=O)O[C@H](C(=O)N2CCCC2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is ZRPULOMNUHCEOG-FLSMSTFGSA-N. The full InChI is InChI=1S/C23H25NO5/c1-27-19-11-12-20(28-2)18(16-19)10-13-21(25)29-22(17-8-4-3-5-9-17)23(26)24-14-6-7-15-24/h3-5,8-13,16,22H,6-7,14-15H2,1-2H3/b13-10+/t22-/m0/s1.
What are the key properties of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 395.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7697931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).