(3R,4R)-3-fluoro-4-[[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylic acid

C26H26FN3O7 — CID 174211140

About (3R,4R)-3-fluoro-4-[[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylic acid

(3R,4R)-3-fluoro-4-[[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylic acid (PubChem CID 174211140) has the molecular formula C26H26FN3O7 and a molecular weight of 511.51 g/mol. Its IUPAC name is (3R,4R)-3-fluoro-4-[[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-3-fluoro-4-[[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylic acid
• PubChem CID: 174211140
• Molecular Formula: C26H26FN3O7
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.18
• IUPAC Name: (3R,4R)-3-fluoro-4-[[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylic acid
• SMILES: COc1ccc(CN2C(=O)CCC(N3Cc4cc(O[C@@H]5CN(C(=O)O)C[C@H]5F)ccc4C3=O)C2=O)cc1
• InChI: InChI=1S/C26H26FN3O7/c1-36-17-4-2-15(3-5-17)11-30-23(31)9-8-21(25(30)33)29-12-16-10-18(6-7-19(16)24(29)32)37-22-14-28(26(34)35)13-20(22)27/h2-7,10,20-22H,8-9,11-14H2,1H3,(H,34,35)/t20-,21?,22-/m1/s1
• InChIKey: XGEHLMPGVYQHBP-NHXNGRAPSA-N
• XLogP: 2.45
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-fluoro-4-[[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3R,4R)-3-fluoro-4-[[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylic acid (CID 174211140) is (3R,4R)-3-fluoro-4-[[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3R,4R)-3-fluoro-4-[[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3R,4R)-3-fluoro-4-[[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylic acid is COc1ccc(CN2C(=O)CCC(N3Cc4cc(O[C@@H]5CN(C(=O)O)C[C@H]5F)ccc4C3=O)C2=O)cc1.

What is the InChIKey of (3R,4R)-3-fluoro-4-[[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylic acid?

The InChIKey is XGEHLMPGVYQHBP-NHXNGRAPSA-N. The full InChI is InChI=1S/C26H26FN3O7/c1-36-17-4-2-15(3-5-17)11-30-23(31)9-8-21(25(30)33)29-12-16-10-18(6-7-19(16)24(29)32)37-22-14-28(26(34)35)13-20(22)27/h2-7,10,20-22H,8-9,11-14H2,1H3,(H,34,35)/t20-,21?,22-/m1/s1.

What are the key properties of (3R,4R)-3-fluoro-4-[[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylic acid?

(3R,4R)-3-fluoro-4-[[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylic acid has a molecular weight of 511.51 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-fluoro-4-[[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174211140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).