(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione

C24H24ClN2O6+ — CID 7897189

IUPAC(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC[NH+]2CCOCC2)[C@H](c2cccc(Cl)c2)C1=C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H23ClN2O6/c25-17-3-1-2-15(12-17)21-20(22(28)16-4-5-18-19(13-16)33-14-32-18)23(29)24(30)27(21)7-6-26-8-10-31-11-9-26/h1-5,12-13,21,28H,6-11,14H2/p+1/t21-/m1/s1
InChIKeyMGCGVTJTRLAXKT-OAQYLSRUSA-O
MW471.92 g/mol
LogP1.41
Rot. Bonds5

About (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione

(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 7897189) has the molecular formula C24H24ClN2O6+ and a molecular weight of 471.92 g/mol. Its IUPAC name is (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID7897189
Molecular FormulaC24H24ClN2O6+
Molecular Weight471.92 g/mol
Exact Mass471.13
IUPAC Name(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC[NH+]2CCOCC2)[C@H](c2cccc(Cl)c2)C1=C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H23ClN2O6/c25-17-3-1-2-15(12-17)21-20(22(28)16-4-5-18-19(13-16)33-14-32-18)23(29)24(30)27(21)7-6-26-8-10-31-11-9-26/h1-5,12-13,21,28H,6-11,14H2/p+1/t21-/m1/s1
InChIKeyMGCGVTJTRLAXKT-OAQYLSRUSA-O
XLogP1.41
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277575
(4E,5R)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98381917
5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 2944794
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 7410456
(4E,5R)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98380026
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4864082
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6988667
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6988668
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620119
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1288805
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4863975
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6220956

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione (CID 7897189) is (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CC[NH+]2CCOCC2)[C@H](c2cccc(Cl)c2)C1=C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is MGCGVTJTRLAXKT-OAQYLSRUSA-O. The full InChI is InChI=1S/C24H23ClN2O6/c25-17-3-1-2-15(12-17)21-20(22(28)16-4-5-18-19(13-16)33-14-32-18)23(29)24(30)27(21)7-6-26-8-10-31-11-9-26/h1-5,12-13,21,28H,6-11,14H2/p+1/t21-/m1/s1.
What are the key properties of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 471.92 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 7897189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).