(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione

C21H20N2O5 — CID 1121035

IUPAC(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESCC(C)CN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O5/c1-13(2)12-22-18(15-10-6-7-11-16(15)23(27)28)17(20(25)21(22)26)19(24)14-8-4-3-5-9-14/h3-11,13,18,24H,12H2,1-2H3/t18-/m0/s1
InChIKeyYBIVGHQZOXOVET-SFHVURJKSA-N
MW380.40 g/mol
LogP3.67
Rot. Bonds5

About (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione

(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 1121035) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID1121035
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESCC(C)CN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O5/c1-13(2)12-22-18(15-10-6-7-11-16(15)23(27)28)17(20(25)21(22)26)19(24)14-8-4-3-5-9-14/h3-11,13,18,24H,12H2,1-2H3/t18-/m0/s1
InChIKeyYBIVGHQZOXOVET-SFHVURJKSA-N
XLogP3.67
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 6981368
(5S)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 1108811
(5R)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrolidine-2,3-dione
CID 1121029
(5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 41040329
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 131665820
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 5442314
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 1120756
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5441886
5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione
CID 3716757
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione
CID 1277133
1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3731059
4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3124186

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione (CID 1121035) is (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione is CC(C)CN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is YBIVGHQZOXOVET-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-13(2)12-22-18(15-10-6-7-11-16(15)23(27)28)17(20(25)21(22)26)19(24)14-8-4-3-5-9-14/h3-11,13,18,24H,12H2,1-2H3/t18-/m0/s1.
What are the key properties of (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 380.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1121035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).