tert-butyl N-[[5-(1,3-dioxoisoindol-2-yl)-2-isocyano-3-(trifluoromethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C27H26F3N3O6 — CID 58290598

About tert-butyl N-[[5-(1,3-dioxoisoindol-2-yl)-2-isocyano-3-(trifluoromethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[5-(1,3-dioxoisoindol-2-yl)-2-isocyano-3-(trifluoromethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 58290598) has the molecular formula C27H26F3N3O6 and a molecular weight of 545.51 g/mol. Its IUPAC name is tert-butyl N-[[5-(1,3-dioxoisoindol-2-yl)-2-isocyano-3-(trifluoromethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-(1,3-dioxoisoindol-2-yl)-2-isocyano-3-(trifluoromethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 58290598
• Molecular Formula: C27H26F3N3O6
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.18
• IUPAC Name: tert-butyl N-[[5-(1,3-dioxoisoindol-2-yl)-2-isocyano-3-(trifluoromethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: [C-]#[N+]c1c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc(N2C(=O)c3ccccc3C2=O)cc1C(F)(F)F
• InChI: InChI=1S/C27H26F3N3O6/c1-25(2,3)38-23(36)32(24(37)39-26(4,5)6)14-15-12-16(13-19(20(15)31-7)27(28,29)30)33-21(34)17-10-8-9-11-18(17)22(33)35/h8-13H,14H2,1-6H3
• InChIKey: OOZGDTRGHBKOSM-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 97.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(1,3-dioxoisoindol-2-yl)-2-isocyano-3-(trifluoromethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[[5-(1,3-dioxoisoindol-2-yl)-2-isocyano-3-(trifluoromethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 58290598) is tert-butyl N-[[5-(1,3-dioxoisoindol-2-yl)-2-isocyano-3-(trifluoromethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[[5-(1,3-dioxoisoindol-2-yl)-2-isocyano-3-(trifluoromethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[[5-(1,3-dioxoisoindol-2-yl)-2-isocyano-3-(trifluoromethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is [C-]#[N+]c1c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc(N2C(=O)c3ccccc3C2=O)cc1C(F)(F)F.

What is the InChIKey of tert-butyl N-[[5-(1,3-dioxoisoindol-2-yl)-2-isocyano-3-(trifluoromethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is OOZGDTRGHBKOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O6/c1-25(2,3)38-23(36)32(24(37)39-26(4,5)6)14-15-12-16(13-19(20(15)31-7)27(28,29)30)33-21(34)17-10-8-9-11-18(17)22(33)35/h8-13H,14H2,1-6H3.

What are the key properties of tert-butyl N-[[5-(1,3-dioxoisoindol-2-yl)-2-isocyano-3-(trifluoromethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[[5-(1,3-dioxoisoindol-2-yl)-2-isocyano-3-(trifluoromethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 545.51 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-(1,3-dioxoisoindol-2-yl)-2-isocyano-3-(trifluoromethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 58290598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).