methyl 2-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate

C21H17NO7 — CID 1146861

IUPACmethyl 2-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17NO7/c1-27-16(23)10-22-18(13-7-8-14-15(9-13)29-11-28-14)17(20(25)21(22)26)19(24)12-5-3-2-4-6-12/h2-9,18,24H,10-11H2,1H3/t18-/m1/s1
InChIKeyYDRXKWWZVOKYRQ-GOSISDBHSA-N
MW395.37 g/mol
LogP2.01
Rot. Bonds4

About methyl 2-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate

methyl 2-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate (PubChem CID 1146861) has the molecular formula C21H17NO7 and a molecular weight of 395.37 g/mol. Its IUPAC name is methyl 2-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate
PubChem CID1146861
Molecular FormulaC21H17NO7
Molecular Weight395.37 g/mol
Exact Mass395.10
IUPAC Namemethyl 2-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17NO7/c1-27-16(23)10-22-18(13-7-8-14-15(9-13)29-11-28-14)17(20(25)21(22)26)19(24)12-5-3-2-4-6-12/h2-9,18,24H,10-11H2,1H3/t18-/m1/s1
InChIKeyYDRXKWWZVOKYRQ-GOSISDBHSA-N
XLogP2.01
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 1122782
methyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate
CID 3144840
(4E)-5-(1,3-benzodioxol-5-yl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5290616
(4E,5R)-5-(1,3-benzodioxol-5-yl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98399838
6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 56919407
(5S)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 97037728
methyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1287535
(5S)-5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6752171
(5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125726
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108694735
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108637866
(5R)-5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1239396

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate (CID 1146861) is methyl 2-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate is COC(=O)CN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate?
The InChIKey is YDRXKWWZVOKYRQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17NO7/c1-27-16(23)10-22-18(13-7-8-14-15(9-13)29-11-28-14)17(20(25)21(22)26)19(24)12-5-3-2-4-6-12/h2-9,18,24H,10-11H2,1H3/t18-/m1/s1.
What are the key properties of methyl 2-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate?
methyl 2-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate has a molecular weight of 395.37 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate is sourced from PubChem (CID 1146861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).