methyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate

C19H14ClNO6 — CID 1496467

IUPACmethyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(O)C(=C(O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1
InChIInChI=1S/C19H14ClNO6/c1-27-18(25)19(26)14(15(22)11-7-9-12(20)10-8-11)16(23)17(24)21(19)13-5-3-2-4-6-13/h2-10,22,26H,1H3/t19-/m0/s1
InChIKeyPMUSFYMRHUSMMM-IBGZPJMESA-N
MW387.78 g/mol
LogP2.09
Rot. Bonds3

About methyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate

methyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate (PubChem CID 1496467) has the molecular formula C19H14ClNO6 and a molecular weight of 387.78 g/mol. Its IUPAC name is methyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
PubChem CID1496467
Molecular FormulaC19H14ClNO6
Molecular Weight387.78 g/mol
Exact Mass387.05
IUPAC Namemethyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(O)C(=C(O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1
InChIInChI=1S/C19H14ClNO6/c1-27-18(25)19(26)14(15(22)11-7-9-12(20)10-8-11)16(23)17(24)21(19)13-5-3-2-4-6-13/h2-10,22,26H,1H3/t19-/m0/s1
InChIKeyPMUSFYMRHUSMMM-IBGZPJMESA-N
XLogP2.09
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate (CID 1496467) is methyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate is COC(=O)[C@@]1(O)C(=C(O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1.
What is the InChIKey of methyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate?
The InChIKey is PMUSFYMRHUSMMM-IBGZPJMESA-N. The full InChI is InChI=1S/C19H14ClNO6/c1-27-18(25)19(26)14(15(22)11-7-9-12(20)10-8-11)16(23)17(24)21(19)13-5-3-2-4-6-13/h2-10,22,26H,1H3/t19-/m0/s1.
What are the key properties of methyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate?
methyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate has a molecular weight of 387.78 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 1496467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).