[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate

C27H22N2O8 — CID 118632709

About [2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate

[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 118632709) has the molecular formula C27H22N2O8 and a molecular weight of 502.48 g/mol. Its IUPAC name is [2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

• Compound Name: [2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
• PubChem CID: 118632709
• Molecular Formula: C27H22N2O8
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.14
• IUPAC Name: [2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
• SMILES: O=C(CCC1C(=O)C=CC1=O)Nc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1ccccc1-2
• InChI: InChI=1S/C27H22N2O8/c30-22-8-9-23(31)19(22)7-10-24(32)28-15-5-6-18-16-3-1-2-4-17(16)21(20(18)13-15)14-36-27(35)37-29-25(33)11-12-26(29)34/h1-6,8-9,13,19,21H,7,10-12,14H2,(H,28,32)
• InChIKey: OSZBSVWSEQPFCM-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 136.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?

The IUPAC name of [2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (CID 118632709) is [2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate.

What is the SMILES notation for [2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?

The canonical SMILES for [2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is O=C(CCC1C(=O)C=CC1=O)Nc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1ccccc1-2.

What is the InChIKey of [2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?

The InChIKey is OSZBSVWSEQPFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O8/c30-22-8-9-23(31)19(22)7-10-24(32)28-15-5-6-18-16-3-1-2-4-17(16)21(20(18)13-15)14-36-27(35)37-29-25(33)11-12-26(29)34/h1-6,8-9,13,19,21H,7,10-12,14H2,(H,28,32).

What are the key properties of [2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?

[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 502.48 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 118632709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).