sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide

C24H23F4N2NaO7 — CID 157149702

IUPACsodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide
SMILESCCOC(=O)C1C(=O)NC[C@@H]1c1cc(F)cc(F)c1.O=C(O)C1C(=O)NC[C@@H]1c1cc(F)cc(F)c1.[Na+].[OH-]
InChIInChI=1S/C13H13F2NO3.C11H9F2NO3.Na.H2O/c1-2-19-13(18)11-10(6-16-12(11)17)7-3-8(14)5-9(15)4-7;12-6-1-5(2-7(13)3-6)8-4-14-10(15)9(8)11(16)17;;/h3-5,10-11H,2,6H2,1H3,(H,16,17);1-3,8-9H,4H2,(H,14,15)(H,16,17);;1H2/q;;+1;/p-1/t10-,11?;8-,9?;;/m11../s1
InChIKeyRGJFEBBFSGGJKY-CQZAGYFMSA-M
MW550.44 g/mol
LogP-0.94
Rot. Bonds5

About sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide

sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide (PubChem CID 157149702) has the molecular formula C24H23F4N2NaO7 and a molecular weight of 550.44 g/mol. Its IUPAC name is sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide
PubChem CID157149702
Molecular FormulaC24H23F4N2NaO7
Molecular Weight550.44 g/mol
Exact Mass550.13
IUPAC Namesodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide
SMILESCCOC(=O)C1C(=O)NC[C@@H]1c1cc(F)cc(F)c1.O=C(O)C1C(=O)NC[C@@H]1c1cc(F)cc(F)c1.[Na+].[OH-]
InChIInChI=1S/C13H13F2NO3.C11H9F2NO3.Na.H2O/c1-2-19-13(18)11-10(6-16-12(11)17)7-3-8(14)5-9(15)4-7;12-6-1-5(2-7(13)3-6)8-4-14-10(15)9(8)11(16)17;;/h3-5,10-11H,2,6H2,1H3,(H,16,17);1-3,8-9H,4H2,(H,14,15)(H,16,17);;1H2/q;;+1;/p-1/t10-,11?;8-,9?;;/m11../s1
InChIKeyRGJFEBBFSGGJKY-CQZAGYFMSA-M
XLogP-0.94
TPSA151.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.44
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide?
The IUPAC name of sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide (CID 157149702) is sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide.
What is the SMILES notation for sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide?
The canonical SMILES for sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide is CCOC(=O)C1C(=O)NC[C@@H]1c1cc(F)cc(F)c1.O=C(O)C1C(=O)NC[C@@H]1c1cc(F)cc(F)c1.[Na+].[OH-].
What is the InChIKey of sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide?
The InChIKey is RGJFEBBFSGGJKY-CQZAGYFMSA-M. The full InChI is InChI=1S/C13H13F2NO3.C11H9F2NO3.Na.H2O/c1-2-19-13(18)11-10(6-16-12(11)17)7-3-8(14)5-9(15)4-7;12-6-1-5(2-7(13)3-6)8-4-14-10(15)9(8)11(16)17;;/h3-5,10-11H,2,6H2,1H3,(H,16,17);1-3,8-9H,4H2,(H,14,15)(H,16,17);;1H2/q;;+1;/p-1/t10-,11?;8-,9?;;/m11../s1.
What are the key properties of sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide?
sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide has a molecular weight of 550.44 g/mol, XLogP of -0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide is sourced from PubChem (CID 157149702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).