2-[1-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid

C28H34FN3O6 — CID 87284033

About 2-[1-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid

2-[1-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid (PubChem CID 87284033) has the molecular formula C28H34FN3O6 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[1-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[1-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid
• PubChem CID: 87284033
• Molecular Formula: C28H34FN3O6
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: 2-[1-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid
• SMILES: [H]/N=C1/c2c(F)cc(OCC)cc2CN1CC(=O)c1cc(N2CCC(OCC(=O)O)C2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C28H34FN3O6/c1-5-37-19-8-17-12-32(27(30)25(17)21(29)11-19)14-23(33)16-9-20(28(2,3)4)26(36)22(10-16)31-7-6-18(13-31)38-15-24(34)35/h8-11,18,30,36H,5-7,12-15H2,1-4H3,(H,34,35)/b30-27-
• InChIKey: SCPFWIWARRNOMR-IKPAITLHSA-N
• XLogP: 3.93
• TPSA: 123.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid?

The IUPAC name of 2-[1-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid (CID 87284033) is 2-[1-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid.

What is the SMILES notation for 2-[1-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid?

The canonical SMILES for 2-[1-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid is [H]/N=C1/c2c(F)cc(OCC)cc2CN1CC(=O)c1cc(N2CCC(OCC(=O)O)C2)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[1-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid?

The InChIKey is SCPFWIWARRNOMR-IKPAITLHSA-N. The full InChI is InChI=1S/C28H34FN3O6/c1-5-37-19-8-17-12-32(27(30)25(17)21(29)11-19)14-23(33)16-9-20(28(2,3)4)26(36)22(10-16)31-7-6-18(13-31)38-15-24(34)35/h8-11,18,30,36H,5-7,12-15H2,1-4H3,(H,34,35)/b30-27-.

What are the key properties of 2-[1-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid?

2-[1-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 527.59 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 87284033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).