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

C28H35ClFN3O7 — CID 87842730

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

2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride (PubChem CID 87842730) has the molecular formula C28H35ClFN3O7 and a molecular weight of 580.05 g/mol. Its IUPAC name is 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride
• PubChem CID: 87842730
• Molecular Formula: C28H35ClFN3O7
• Molecular Weight: 580.05 g/mol
• Exact Mass: 579.21
• IUPAC Name: 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride
• SMILES: Cl.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(N2CCC(OCC(=O)O)C2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C28H34FN3O7.ClH/c1-28(2,3)18-8-15(9-19(25(18)36)31-7-6-17(12-31)39-14-22(34)35)20(33)13-32-11-16-10-21(37-4)26(38-5)24(29)23(16)27(32)30;/h8-10,17,30,36H,6-7,11-14H2,1-5H3,(H,34,35);1H/b30-27-
• InChIKey: NUZHOFWPQMTIGM-NHUYCKTKSA-N
• XLogP: 3.97
• TPSA: 132.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.05
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride?

The IUPAC name of 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride (CID 87842730) is 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride.

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

The canonical SMILES for 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride is Cl.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=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-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride?

The InChIKey is NUZHOFWPQMTIGM-NHUYCKTKSA-N. The full InChI is InChI=1S/C28H34FN3O7.ClH/c1-28(2,3)18-8-15(9-19(25(18)36)31-7-6-17(12-31)39-14-22(34)35)20(33)13-32-11-16-10-21(37-4)26(38-5)24(29)23(16)27(32)30;/h8-10,17,30,36H,6-7,11-14H2,1-5H3,(H,34,35);1H/b30-27-;.

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

2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride has a molecular weight of 580.05 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride is sourced from PubChem (CID 87842730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).